ChemFOnt: Showing chemical card for 3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid (CFc000237178)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:19 UTC

Chemfont ID

CFc000237178

Molecule Identification

Common Name

3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid

Definition

SCHEMBL14955742 belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Based on a literature review very few articles have been published on SCHEMBL14955742.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate	Generator
3-(4-Hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}phenyl)prop-2-enoate	Generator

Chemical Formula

C₁₈H₁₄O₆

Average Molecular Weight

326.304

Monoisotopic Molecular Weight

326.079038171

IUPAC Name

3-(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}phenyl)prop-2-enoic acid

Traditional Name

3-(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}phenyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C=CC1=CC(OC(=O)C=CC2=CC=C(O)C=C2)=C(O)C=C1

InChI Identifier

InChI=1S/C18H14O6/c19-14-6-1-12(2-7-14)5-10-18(23)24-16-11-13(3-8-15(16)20)4-9-17(21)22/h1-11,19-20H,(H,21,22)

InChI Key

WZRNQKBIAXJFLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Cinnamic acid
Coumaric acid or derivatives
Hydroxycinnamic acid
Cinnamic acid ester
Phenol ester
Phenoxy compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	3.53	ALOGPS
logP	4.38	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.57 m³·mol⁻¹	ChemAxon
Polarizability	33.3 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

HMDB0257654

DrugBank ID

Not Available

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

89572384

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid (CFc000237178)

MOL for CFc000237178 (3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid)

3D MOL for CFc000237178 (3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid)

3D SDF for CFc000237178 (3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid)

3D-SDF for CFc000237178 (3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid)

PDB for CFc000237178 (3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid)

3D PDB for CFc000237178 (3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid)

SMILES for CFc000237178 (3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid)

INCHI for CFc000237178 (3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid)

Structure for CFc000237178 (3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid)

3D Structure for CFc000237178 (3-[4-Hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoic acid)