N-(3-acetylphenyl)-5-methyl-2-furamide , CAS No.419552-11-7

CAS: 419552-11-7 Cat. No.: N1059111 Molecular Weight: 243.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(O1)C(=O)NC2=CC=CC(=C2)C(=O)C
• IUPAC Name: N-(3-acetylphenyl)-5-methylfuran-2-carboxamide
• InChIKey: GVURHIGCSZLZRR-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO3/c1-9-6-7-13(18-9)14(17)15-12-5-3-4-11(8-12)10(2)16/h3-8H,1-2H3,(H,15,17)
• Molecular Weight: 243.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Alkyl-phenylketones Acetophenones Furoic acid and derivatives Benzoyl derivatives Aryl alkyl ketones 2-heteroaryl carboxamides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - Alkyl-phenylketone - Acetophenone - Phenylketone - 2-heteroaryl carboxamide - Furoic acid or derivatives - Benzoyl - Aryl ketone - Aryl alkyl ketone - Furan - Heteroaromatic compound - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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: 243.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 243.09 Da
• Monoisotopic Mass: 243.09 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• 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