ChemFOnt: Showing chemical card for 3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid (CFc000145917)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:08 UTC

Chemfont ID

CFc000145917

Molecule Identification

Common Name

3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

Definition

537-15-5 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 537-15-5.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₈

Average Molecular Weight

360.318

Monoisotopic Molecular Weight

360.084517475

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC(O)=C(O)C=C1)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3-

InChI Key

DOUMFZQKYFQNTF-UTCJRWHESA-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
3-phenylpropanoic-acid
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	2.57	ALOGPS
logP	3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.95 m³·mol⁻¹	ChemAxon
Polarizability	33.53 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

HMDB0165509

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21467377

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45934363

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid (CFc000145917)

MOL for CFc000145917 (3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

3D MOL for CFc000145917 (3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

3D SDF for CFc000145917 (3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

3D-SDF for CFc000145917 (3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

PDB for CFc000145917 (3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

3D PDB for CFc000145917 (3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

SMILES for CFc000145917 (3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

INCHI for CFc000145917 (3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

Structure for CFc000145917 (3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)

3D Structure for CFc000145917 (3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid)