ContaminantDB: N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboxamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:26:26 UTC

Update Date

2016-11-09 01:23:10 UTC

Accession Number

CHEM044637

Identification

Common Name

N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboxamide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄ClNO₂

Average Molecular Mass

299.750 g/mol

Monoisotopic Mass

299.071 g/mol

CAS Registry Number

2896-97-1

IUPAC Name

N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboximidic acid

Traditional Name

N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboximidic acid

SMILES

OC(=NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1)C1CC1

InChI Identifier

InChI=1S/C17H14ClNO2/c18-13-8-9-15(19-17(21)12-6-7-12)14(10-13)16(20)11-4-2-1-3-5-11/h1-5,8-10,12H,6-7H2,(H,19,21)

InChI Key

ASZNGVSVGBZFFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Anilide
Benzoyl
Aryl ketone
N-arylamide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Cyclopropanecarboxylic acid or derivatives
Vinylogous amide
Carboxamide group
Secondary carboxylic acid amide
Ketone
Carboxylic acid derivative
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0036 g/L	ALOGPS
logP	3.44	ALOGPS
logP	4.78	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	0.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.46 m³·mol⁻¹	ChemAxon
Polarizability	31.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0129000000-2ff02109ee591244a7c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pvi-9632000000-3a1875d87343ecbc1d2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-200553aaabc33019d2d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-a965b52c6104d7ea4b6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-2190000000-52bc9204b89358c640ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9130000000-b2848e436cad29e61f92	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

2324592

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboxamide (CHEM044637)

Structure for CHEM044637: N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboxamide