ChemFOnt: Showing chemical card for 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester (CFc000224837)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:41 UTC

Chemfont ID

CFc000224837

Molecule Identification

Common Name

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester

Definition

phenyl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on phenyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phenyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator
2-Propenoate, 3-(3,4-dihydroxyphenyl)-, phenyl ester	Generator

Chemical Formula

C₁₅H₁₂O₄

Average Molecular Weight

256.257

Monoisotopic Molecular Weight

256.073558866

IUPAC Name

phenyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

phenyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC1=C(O)C=C(C=CC(=O)OC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C15H12O4/c16-13-8-6-11(10-14(13)17)7-9-15(18)19-12-4-2-1-3-5-12/h1-10,16-17H

InChI Key

LDBPIZIYTBIRPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Phenol ester
Catechol
Phenoxy compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	0.078 g/L	ALOGPS
logP	3.73	ALOGPS
logP	3.57	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.57 m³·mol⁻¹	ChemAxon
Polarizability	26.56 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

HMDB0255808

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

350573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester (CFc000224837)

MOL for CFc000224837 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester)

3D MOL for CFc000224837 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester)

3D SDF for CFc000224837 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester)

3D-SDF for CFc000224837 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester)

PDB for CFc000224837 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester)

3D PDB for CFc000224837 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester)

SMILES for CFc000224837 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester)

INCHI for CFc000224837 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester)

Structure for CFc000224837 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester)

3D Structure for CFc000224837 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester)