ChemFOnt: Showing chemical card for 2-Methoxy-3-(4-methoxyphenyl)propanoic acid (CFc000020322)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:39 UTC

Chemfont ID

CFc000020322

Molecule Identification

Common Name

2-Methoxy-3-(4-methoxyphenyl)propanoic acid

Definition

2-Methoxy-3-(4-methoxyphenyl)propanoic acid is found in cereals and cereal products. 2-Methoxy-3-(4-methoxyphenyl)propanoic acid is a constituent of barley, rye and wheat grains, in an enantiomeric form.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methoxy-3-(4-methoxyphenyl)propanoate	Generator
2,4'-Dimethoxyphloretate	Generator

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

2-methoxy-3-(4-methoxyphenyl)propanoic acid

Traditional Name

2-methoxy-3-(4-methoxyphenyl)propanoic acid

CAS Registry Number

87387-83-5

SMILES

COC(CC1=CC=C(OC)C=C1)C(O)=O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039428)
Cytoplasm (HMDB: HMDB0039428)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039428)

Source

Exogenous

Exogenous (HMDB: HMDB0039428)

Food

Food (HMDB: HMDB0039428)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0039428)
Poaceae (HMDB: HMDB0039428)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039428)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.41 g/L	ALOGPS
logP	1.28	ALOGPS
logP	1.67	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-4.1	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	54.67 m³·mol⁻¹	ChemAxon
Polarizability	21.74 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

HMDB0039428

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019023

KNApSAcK ID

Not Available

Chemspider ID

28943429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69053128

PDB ID

Not Available

ChEBI ID

174055

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methoxy-3-(4-methoxyphenyl)propanoic acid (CFc000020322)

MOL for CFc000020322 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

3D MOL for CFc000020322 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

3D SDF for CFc000020322 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

3D-SDF for CFc000020322 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

PDB for CFc000020322 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

3D PDB for CFc000020322 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

SMILES for CFc000020322 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

INCHI for CFc000020322 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

Structure for CFc000020322 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)

3D Structure for CFc000020322 (2-Methoxy-3-(4-methoxyphenyl)propanoic acid)