ChemFOnt: Showing chemical card for 3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid (CFc000129554)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:34 UTC

Chemfont ID

CFc000129554

Molecule Identification

Common Name

3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid

Definition

3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on 3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,4-Dimethoxyphenyl)oxirane-2-carboxylate	Generator

Chemical Formula

C₁₁H₁₂O₅

Average Molecular Weight

224.212

Monoisotopic Molecular Weight

224.068473486

IUPAC Name

3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid

Traditional Name

3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C1OC1C(O)=O

InChI Identifier

InChI=1S/C11H12O5/c1-14-7-4-3-6(5-8(7)15-2)9-10(16-9)11(12)13/h3-5,9-10H,1-2H3,(H,12,13)

InChI Key

GZEQDDZWEHLXLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
O-dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149145)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.27 g/L	ALOGPS
logP	1.32	ALOGPS
logP	1.11	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.08 m³·mol⁻¹	ChemAxon
Polarizability	21.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0149145

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

372275

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

420559

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid (CFc000129554)

MOL for CFc000129554 (3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid)

3D MOL for CFc000129554 (3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid)

3D SDF for CFc000129554 (3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid)

3D-SDF for CFc000129554 (3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid)

PDB for CFc000129554 (3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid)

3D PDB for CFc000129554 (3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid)

SMILES for CFc000129554 (3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid)

INCHI for CFc000129554 (3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid)

Structure for CFc000129554 (3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid)

3D Structure for CFc000129554 (3-(3,4-dimethoxyphenyl)oxirane-2-carboxylic acid)