ChemFOnt: Showing chemical card for Caffeic Acid Phenethyl Amide (CFc000229065)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:28 UTC

Chemfont ID

CFc000229065

Molecule Identification

Common Name

Caffeic Acid Phenethyl Amide

Definition

ACMC-1C3E4 belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on ACMC-1C3E4.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₇NO₃

Average Molecular Weight

283.327

Monoisotopic Molecular Weight

283.120843411

IUPAC Name

3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide

Traditional Name

3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=CC(=O)NCCC2=CC=CC=C2)C=C1O

InChI Identifier

InChI=1S/C17H17NO3/c19-15-8-6-14(12-16(15)20)7-9-17(21)18-11-10-13-4-2-1-3-5-13/h1-9,12,19-20H,10-11H2,(H,18,21)

InChI Key

QOWABIXYAFJMQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	0.013 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.96	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.11 m³·mol⁻¹	ChemAxon
Polarizability	31.34 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

HMDB0249531

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28676512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54239304

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Caffeic Acid Phenethyl Amide (CFc000229065)

MOL for CFc000229065 (Caffeic Acid Phenethyl Amide)

3D MOL for CFc000229065 (Caffeic Acid Phenethyl Amide)

3D SDF for CFc000229065 (Caffeic Acid Phenethyl Amide)

3D-SDF for CFc000229065 (Caffeic Acid Phenethyl Amide)

PDB for CFc000229065 (Caffeic Acid Phenethyl Amide)

3D PDB for CFc000229065 (Caffeic Acid Phenethyl Amide)

SMILES for CFc000229065 (Caffeic Acid Phenethyl Amide)

INCHI for CFc000229065 (Caffeic Acid Phenethyl Amide)

Structure for CFc000229065 (Caffeic Acid Phenethyl Amide)

3D Structure for CFc000229065 (Caffeic Acid Phenethyl Amide)