N-(4-acetylphenyl)-4-(4-chloro-2-methylphenoxy)butanamide , CAS No.353467-85-3

CAS: 353467-85-3 Cat. No.: N1029425 Molecular Weight: 345.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)Cl)OCCCC(=O)NC2=CC=C(C=C2)C(=O)C
• IUPAC Name: N-(4-acetylphenyl)-4-(4-chloro-2-methylphenoxy)butanamide
• InChIKey: ZVCPJTDXIXBQNG-UHFFFAOYSA-N
• INCHI: 1S/C19H20ClNO3/c1-13-12-16(20)7-10-18(13)24-11-3-4-19(23)21-17-8-5-15(6-9-17)14(2)22/h5-10,12H,3-4,11H2,1-2H3,(H,21,23)
• Molecular Weight: 345.800

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Anilides Phenoxy compounds Phenol ethers N-arylamides Aryl alkyl ketones Benzoyl derivatives Toluenes Alkyl aryl ethers Chlorobenzenes Fatty amides Aryl chlorides Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Anilide - Benzoyl - Phenol ether - N-arylamide - Aryl alkyl ketone - Phenoxy compound - Halobenzene - Chlorobenzene - Toluene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Aryl halide - Aryl chloride - 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 345.800 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 345.113 Da
• Monoisotopic Mass: 345.113 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 421.000
• 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