N-(2-acetyl-3,4-dimethoxyphenyl)-3-fluorobenzamide , CAS No.1256037-07-6

CAS: 1256037-07-6 Cat. No.: N943841 Molecular Weight: 317.310

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=C(C=CC(=C1OC)OC)NC(=O)C2=CC(=CC=C2)F
• IUPAC Name: N-(2-acetyl-3,4-dimethoxyphenyl)-3-fluorobenzamide
• InChIKey: AXYKZHXKGGMYKM-UHFFFAOYSA-N
• INCHI: 1S/C17H16FNO4/c1-10(20)15-13(7-8-14(22-2)16(15)23-3)19-17(21)11-5-4-6-12(18)9-11/h4-9H,1-3H3,(H,19,21)
• Molecular Weight: 317.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Alkyl-phenylketones 3-halobenzoic acids and derivatives Dimethoxybenzenes Acetophenones Benzamides Methoxyanilines Phenoxy compounds Anisoles Aryl alkyl ketones Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl fluorides Vinylogous amides Secondary carboxylic acid amides Organonitrogen compounds Organofluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Alkyl-phenylketone - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - O-dimethoxybenzene - Dimethoxybenzene - Acetophenone - Benzamide - Benzoic acid or derivatives - Phenylketone - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Vinylogous amide - Secondary carboxylic acid amide - Ketone - Carboxamide group - Ether - Carboxylic acid derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 317.310 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 317.106 Da
• Monoisotopic Mass: 317.106 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 431.000
• 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