ChemFOnt: Showing chemical card for (2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid (CFc000222896)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:05 UTC

Chemfont ID

CFc000222896

Molecule Identification

Common Name

(2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid

Definition

(2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. Based on a literature review very few articles have been published on (2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoate	Generator

Chemical Formula

C₁₃H₁₆N₂O₂

Average Molecular Weight

232.283

Monoisotopic Molecular Weight

232.121177763

IUPAC Name

2-[2-(3-phenylbut-2-en-1-yl)hydrazin-1-ylidene]propanoic acid

Traditional Name

2-[2-(3-phenylbut-2-en-1-yl)hydrazin-1-ylidene]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=CCNN=C(C)C(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H16N2O2/c1-10(12-6-4-3-5-7-12)8-9-14-15-11(2)13(16)17/h3-8,14H,9H2,1-2H3,(H,16,17)

InChI Key

GBICOXAPNWYSMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropenes

Direct Parent

Phenylpropenes

Alternative Parents

Substituents

Phenylpropene
Styrene
N-alkylated hydrazone
Monocarboxylic acid or derivatives
Hydrazone
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.15 g/L	ALOGPS
logP	1.58	ALOGPS
logP	2.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	78.07 m³·mol⁻¹	ChemAxon
Polarizability	25.81 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

HMDB0242646

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

139521

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid (CFc000222896)

MOL for CFc000222896 ((2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid)

3D MOL for CFc000222896 ((2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid)

3D SDF for CFc000222896 ((2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid)

3D-SDF for CFc000222896 ((2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid)

PDB for CFc000222896 ((2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid)

3D PDB for CFc000222896 ((2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid)

SMILES for CFc000222896 ((2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid)

INCHI for CFc000222896 ((2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid)

Structure for CFc000222896 ((2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid)

3D Structure for CFc000222896 ((2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid)