ChemFOnt: Showing chemical card for 2,3-Diphenylacrylic acid (CFc000227776)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:07 UTC

Chemfont ID

CFc000227776

Molecule Identification

Common Name

2,3-Diphenylacrylic acid

Definition

2,3-Diphenylacrylic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 2,3-Diphenylacrylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Diphenylacrylate	Generator

Chemical Formula

C₁₅H₁₂O₂

Average Molecular Weight

224.259

Monoisotopic Molecular Weight

224.083729626

IUPAC Name

2,3-diphenylprop-2-enoic acid

Traditional Name

2,3-diphenylprop-2-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)

InChI Key

BIDDLDNGQCUOJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Cinnamic acid or derivatives
Cinnamic acid
Styrene
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.8	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.51 m³·mol⁻¹	ChemAxon
Polarizability	23.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0248241

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

60043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66677

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3-Diphenylacrylic acid (CFc000227776)

MOL for CFc000227776 (2,3-Diphenylacrylic acid)

3D MOL for CFc000227776 (2,3-Diphenylacrylic acid)

3D SDF for CFc000227776 (2,3-Diphenylacrylic acid)

3D-SDF for CFc000227776 (2,3-Diphenylacrylic acid)

PDB for CFc000227776 (2,3-Diphenylacrylic acid)

3D PDB for CFc000227776 (2,3-Diphenylacrylic acid)

SMILES for CFc000227776 (2,3-Diphenylacrylic acid)

INCHI for CFc000227776 (2,3-Diphenylacrylic acid)

Structure for CFc000227776 (2,3-Diphenylacrylic acid)

3D Structure for CFc000227776 (2,3-Diphenylacrylic acid)