N-(2-benzoyl-4-chlorophenyl)-2-phenoxyacetamide , CAS No.289059-88-7

CAS: 289059-88-7 Cat. No.: N965292 Molecular Weight: 365.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(=O)COC3=CC=CC=C3
• IUPAC Name: N-(2-benzoyl-4-chlorophenyl)-2-phenoxyacetamide
• InChIKey: NRKMGDQWAVWEME-UHFFFAOYSA-N
• INCHI: 1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)23-20(24)14-26-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)
• Molecular Weight: 365.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Anilides Benzoyl derivatives Phenoxy compounds N-arylamides Phenol ethers Chlorobenzenes Alkyl aryl ethers Aryl chlorides Vinylogous amides Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Anilide - Phenoxy compound - Benzoyl - Aryl ketone - N-arylamide - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Ketone - Ether - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 365.800 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 365.082 Da
• Monoisotopic Mass: 365.082 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 472.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1