ChemFOnt: Showing chemical card for 4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid (CFc000127647)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:55:38 UTC

Chemfont ID

CFc000127647

Molecule Identification

Common Name

4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid

Definition

4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid 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 4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoate	Generator

Chemical Formula

C₂₃H₂₀O₆

Average Molecular Weight

392.407

Monoisotopic Molecular Weight

392.125988364

IUPAC Name

4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid

Traditional Name

4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OCC#CC#CC#CCC1OC1CCCC(O)=O

InChI Identifier

InChI=1S/C23H20O6/c24-19-14-11-18(12-15-19)13-16-23(27)28-17-6-4-2-1-3-5-8-20-21(29-20)9-7-10-22(25)26/h11-16,20-21,24H,7-10,17H2,(H,25,26)/b16-13+

InChI Key

IPPRTIIYPNEAMY-DTQAZKPQSA-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
Coumaric acid or derivatives
Cinnamic acid ester
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147238)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.81	ALOGPS
logP	4.27	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	108.81 m³·mol⁻¹	ChemAxon
Polarizability	43.44 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

HMDB0147238

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid (CFc000127647)

MOL for CFc000127647 (4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

3D MOL for CFc000127647 (4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

3D SDF for CFc000127647 (4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

3D-SDF for CFc000127647 (4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

PDB for CFc000127647 (4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

3D PDB for CFc000127647 (4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

SMILES for CFc000127647 (4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

INCHI for CFc000127647 (4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

Structure for CFc000127647 (4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)

3D Structure for CFc000127647 (4-[3-(8-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}octa-2,4,6-triyn-1-yl)oxiran-2-yl]butanoic acid)