N-(4-acetamidophenyl)-1-benzofuran-2-carboxamide , CAS No.423149-69-3

CAS: 423149-69-3 Cat. No.: N994280 Molecular Weight: 294.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3O2
• IUPAC Name: N-(4-acetamidophenyl)-1-benzofuran-2-carboxamide
• InChIKey: GLFGKZSYNABYPQ-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O3/c1-11(20)18-13-6-8-14(9-7-13)19-17(21)16-10-12-4-2-3-5-15(12)22-16/h2-10H,1H3,(H,18,20)(H,19,21)
• Molecular Weight: 294.300

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: Acetanilides N-acetylarylamines Benzofurans Furoic acid and derivatives 2-heteroaryl carboxamides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-furanilide - Acetanilide - Benzofuran - N-acetylarylamine - 2-heteroaryl carboxamide - Furoic acid or derivatives - N-arylamide - Furan - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic 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: 294.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 294.1 Da
• Monoisotopic Mass: 294.1 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 418.000
• 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