ChemFOnt: Showing chemical card for 3-(3,4-dimethoxyphenyl)propanoic acid (CFc000129551)

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

CFc000129551

Molecule Identification

Common Name

3-(3,4-dimethoxyphenyl)propanoic acid

Definition

3-(3,4-dimethoxyphenyl)propanoic acid, also known as 3,4-dimethoxy-a-b-dihydrocinnamate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-(3,4-dimethoxyphenyl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dimethoxy-alpha-beta-dihydrocinnamic acid	ChEBI
3-(3,4-Dimethoxyphenyl)propionic acid	ChEBI
3,4-Dimethoxy-a-b-dihydrocinnamate	Generator
3,4-Dimethoxy-a-b-dihydrocinnamic acid	Generator
3,4-Dimethoxy-alpha-beta-dihydrocinnamate	Generator
3,4-Dimethoxy-α-β-dihydrocinnamate	Generator
3,4-Dimethoxy-α-β-dihydrocinnamic acid	Generator
3-(3,4-Dimethoxyphenyl)propionate	Generator
3-(3,4-Dimethoxyphenyl)propanoate	Generator

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

3-(3,4-dimethoxyphenyl)propanoic acid

Traditional Name

3-(3,4-dimethoxyphenyl)propanoic acid

CAS Registry Number

2107-70-2

SMILES

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

InChI Identifier

InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)

InChI Key

LHHKQWQTBCTDQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:44235 )
dimethoxybenzene (CHEBI:44235 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149142)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.68 g/L	ALOGPS
logP	1.84	ALOGPS
logP	1.74	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.89 m³·mol⁻¹	ChemAxon
Polarizability	21.92 Å³	ChemAxon
Number of Rings	1	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

HMDB0149142

DrugBank ID

DB04208

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75019

PDB ID

Not Available

ChEBI ID

44235

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,4-dimethoxyphenyl)propanoic acid (CFc000129551)

MOL for CFc000129551 (3-(3,4-dimethoxyphenyl)propanoic acid)

3D MOL for CFc000129551 (3-(3,4-dimethoxyphenyl)propanoic acid)

3D SDF for CFc000129551 (3-(3,4-dimethoxyphenyl)propanoic acid)

3D-SDF for CFc000129551 (3-(3,4-dimethoxyphenyl)propanoic acid)

PDB for CFc000129551 (3-(3,4-dimethoxyphenyl)propanoic acid)

3D PDB for CFc000129551 (3-(3,4-dimethoxyphenyl)propanoic acid)

SMILES for CFc000129551 (3-(3,4-dimethoxyphenyl)propanoic acid)

INCHI for CFc000129551 (3-(3,4-dimethoxyphenyl)propanoic acid)

Structure for CFc000129551 (3-(3,4-dimethoxyphenyl)propanoic acid)

3D Structure for CFc000129551 (3-(3,4-dimethoxyphenyl)propanoic acid)