2-chloro-N-(1,2-diphenylethyl)acetamide , CAS No.39787-95-6

CAS: 39787-95-6 Cat. No.: C1037762 Molecular Weight: 273.750 EC Number: 979-694-0

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C2=CC=CC=C2)NC(=O)CCl
• IUPAC Name: 2-chloro-N-(1,2-diphenylethyl)acetamide
• InChIKey: JBFGAYHXKQXCTD-UHFFFAOYSA-N
• INCHI: 1S/C16H16ClNO/c17-12-16(19)18-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)
• Molecular Weight: 273.750

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Amphetamines and derivatives Chloroacetamides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Amphetamine or derivatives - Monocyclic benzene moiety - Benzenoid - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl chloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 273.750 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 273.092 Da
• Monoisotopic Mass: 273.092 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1