N-(3-acetylphenyl)-2-(4-chloro-2-methylphenoxy)propanamide , CAS No.13791-88-3

CAS: 13791-88-3 Cat. No.: N1049665 Peso molecular: 331.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)Cl)OC(C)C(=O)NC2=CC=CC(=C2)C(=O)C
• IUPAC Name: N-(3-acetylphenyl)-2-(4-chloro-2-methylphenoxy)propanamide
• InChIKey: AUCWPLDCUAFMOQ-UHFFFAOYSA-N
• INCHI: 1S/C18H18ClNO3/c1-11-9-15(19)7-8-17(11)23-13(3)18(22)20-16-6-4-5-14(10-16)12(2)21/h4-10,13H,1-3H3,(H,20,22)
• Peso molecular: 331.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Anilides Aryl alkyl ketones Benzoyl derivatives N-arylamides Phenol ethers Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Toluenes Aryl chlorides Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Anilide - Phenoxy compound - Aryl alkyl ketone - N-arylamide - Phenol ether - Benzoyl - Alkyl aryl ether - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organochloride - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 331.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 331.098 Da
• Monoisotopic Mass: 331.098 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 428.000
• 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