ChemFOnt: Showing chemical card for N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid (CFc000142503)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:21 UTC

Chemfont ID

CFc000142503

Molecule Identification

Common Name

N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid

Definition

N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[(2E)-4-(Acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidate	Generator

Chemical Formula

C₁₆H₁₇NO₅

Average Molecular Weight

303.314

Monoisotopic Molecular Weight

303.110672651

IUPAC Name

N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid

Traditional Name

N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(OC(C)=O)C=O)=C(\[H])C(=O)N=C(O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H17NO5/c1-12(19)22-14(11-18)8-10-16(21)17-15(20)9-7-13-5-3-2-4-6-13/h2-6,8,10-11,14H,7,9H2,1H3,(H,17,20,21)/b10-8+

InChI Key

MMUBGMZWICOASL-CSKARUKUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Alpha-acyloxy aldehyde
Carboxylic acid ester
N-acylimine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aldehyde
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	0.023 g/L	ALOGPS
logP	2.13	ALOGPS
logP	1.44	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	79.83 m³·mol⁻¹	ChemAxon
Polarizability	31.23 Å³	ChemAxon
Number of Rings	1	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

HMDB0162095

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 N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid (CFc000142503)

MOL for CFc000142503 (N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid)

3D MOL for CFc000142503 (N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid)

3D SDF for CFc000142503 (N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid)

3D-SDF for CFc000142503 (N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid)

PDB for CFc000142503 (N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid)

3D PDB for CFc000142503 (N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid)

SMILES for CFc000142503 (N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid)

INCHI for CFc000142503 (N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid)

Structure for CFc000142503 (N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid)

3D Structure for CFc000142503 (N-[(2E)-4-(acetyloxy)-5-oxopent-2-enoyl]-3-phenylpropanimidic acid)