Browse
Submit Data
Databases
API
Help

Dataset Information

2 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 4-but-oxy-3-methoxy-benzoate.

ABSTRACT: The title compound, C(13)H(18)O(4), is an inter-mediate product in the synthesis of quinazoline derivatives. Crystal structure analysis shows that the benzene-butoxy C(ar)-O-C-C torsion angle is 175.3?(2)° and that the benzene-methoxycarbonyl C(ar)-C-O-C torsion angle is 175.2?(2)°. Torsion angles close to 180° indicate that the molecule is almost planar.

SUBMITTER: Zhang M

PROVIDER: S-EPMC2968182 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Methyl 4-but-oxy-3-methoxy-benzoate.

Zhang Min M Lu Ran-Zhe RZ Han Lu-Na LN Wei Wen-Bin WB Wang Hai-Bo HB

Acta crystallographica. Section E, Structure reports online 20090131 Pt 2

The title compound, C(13)H(18)O(4), is an inter-mediate product in the synthesis of quinazoline derivatives. Crystal structure analysis shows that the benzene-butoxy C(ar)-O-C-C torsion angle is 175.3 (2)° and that the benzene-methoxycarbonyl C(ar)-C-O-C torsion angle is 175.2 (2)°. Torsion angles close to 180° indicate that the molecule is almost planar. ...[more]

PMID: 21582019

Similar Datasets

Methyl 4-(3-chloro-prop-oxy)-3-methoxy-benzoate.

Project description:In the title compound, C(12)H(15)ClO(4), the molecules are linked by C-H?O interactions.

| S-EPMC2968407 | biostudies-literature

Methyl 3,5-bis-[(4-hydroxy-methyl-2-methoxy-phen-oxy)meth-yl]benzoate.

Project description:In the title compound, C(26)H(28)O(8), the central aromatic ring forms dihedral angles of 24.32?(11) and 80.19?(7)° with the two adjoining vanillyl alcohol rings. In the crystal, O-H?O hydrogen bonds connect the mol-ecules, forming a hydrogen-bonded sheet-like motif extended in the ab plane.

| S-EPMC2983507 | biostudies-literature

Methyl 2-amino-4-(3-chloro-prop-oxy)-5-methoxy-benzoate.

Project description:The asymmetric unit of the title compound, C(12)H(16)ClNO(4), contains two crystallographically independent mol-ecules. The benzene rings of the two independent mol-ecules are oriented at a dihedral angle of 88.50?(3)°. Intra-molecular N-H?O hydrogen bonds involving the methoxybenzoate carbonyl group in each molecule result in the formation of two planar, six-membered rings, oriented at dihedral angles of 1.39?(3) and 0.68?(3)° with respect to the adjacent benzene rings. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains along the a axis.

| S-EPMC2977643 | biostudies-literature

Methyl 5-chloro-2-hydr-oxy-3-(4-methoxy-phen-yl)-4,6-dimethyl-benzoate.

Project description:In the title compound, C(17)H(17)ClO(4), the dihedral angle between the mean planes of the two benzene rings is 65.92 (5)°. The methyl ester group lies within the ring plane [deviations of O atoms from the plane = -0.051 (2) and 0.151 (2) Å] due to an intra-molecular O-H⋯O hydrogen bond. In the crystal, mol-ecules are held together by rather weak non-classical inter-molecular C-H⋯O hydrogen bonds, resulting in dimeric units about inversion centers, forming eight- and ten-membered ring systems as R(2) (2)(8) and R(2) (2)(10) motifs.

| S-EPMC2969919 | biostudies-literature

Methyl 5-iodo-2-meth-oxy-benzoate.

Project description:In the title compound, C9H9IO3, the mol-ecules are close to planar [maximum deviation from benzene ring plane = 0.229?(5)?Å for the methyl carboxylate C atom] with the methyl groups oriented away from each other. In the crystal, mol-ecules form stacked layers parallel to the ab plane, where every layer has either the iodine or meth-oxy/methyl carboxyl-ate substituents pointing towards each other in an alternating fashion.

| S-EPMC3998619 | biostudies-literature

Methyl 4-(3-chloro-prop-oxy)benzoate.

Project description:In the crystal structure of the title compound, C(11)H(13)ClO(3), inter-molecular C-H?O hydrogen bonds link the mol-ecules into zigzag chains along the c axis.

| S-EPMC3089323 | biostudies-literature

Methyl 2-hydr-oxy-3-nitro-benzoate.

Project description:The title compound, C(8)H(7)NO(5), assumes an approximately planar mol-ecular structure with an intra-molecular O-H?O hydrogen bond between the hydr-oxy and carboxyl-ate groups. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC2969387 | biostudies-literature

Methyl 3,4-bis-(cyclo-propyl-meth-oxy)benzoate.

Project description:The title compound, C(16)H(20)O(4), was obtained unintentionally as the byproduct of an attempted synthesis of methyl 3-(cyclo-propyl-meth-oxy)-4-hy-droxy-benzoate. In the crystal, the mol-ecules are linked by inter-molecular C-H?O inter-actions.

| S-EPMC3089130 | biostudies-literature

Methyl 2-amino-4,5-di-meth-oxy-benzoate.

Project description:The title compound, C10H13NO4, is essentially planar, with an r.m.s. deviation of 0.049?Å. An intra-molecular C-H?O hydrogen bond occurs and the amino group forms an intra-molecular N-H?Oester hydrogen bond; the other H atom forms an inter-molecular N-H?Ocarbon-yl hydrogen bond, leading to the formation of a helical chain that runs along the b-axis direction.

| S-EPMC3885048 | biostudies-literature

Methyl 3,5-bis(cyclo-hexyl-meth-oxy)benzoate.

Project description:In the title compound, C22H32O4, the atoms of the methyl ester group and the alk-oxy O atoms are all coplanar with the central aromatic ring, with an r.m.s. deviation of 0.008?Å. Bonds to the methyl-ene and cyclo-hexyl groups are also very close to this plane, so that the mol-ecule is essentially flat, apart from the cyclo-hexyl groups. The mean planes through the cyclo-hexyl groups are tilted by 30.08?(9) and 36.14?(7)° with respect to the central aromatic ring. In the crystal, pairs of mol-ecules linked by C-H?O hydrogen bonds form planar units which are stacked along the a axis, with an average inter-planar distance of 3.549?(2)?Å. Stacking appears to be stabilized by further weak C-H?O hydrogen bonds.

| S-EPMC3998623 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data