N-(4-fluorophenyl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide , CAS No.302922-51-6

CAS: 302922-51-6 Cat. No.: N937463 Molecular Weight: 298.270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)NC3=CC=C(C=C3)F)O
• IUPAC Name: N-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
• InChIKey: CFQWDHJNINIZPM-UHFFFAOYSA-N
• INCHI: 1S/C16H11FN2O3/c17-9-5-7-10(8-6-9)18-15(21)13-14(20)11-3-1-2-4-12(11)19-16(13)22/h1-8H,(H,18,21)(H2,19,20,22)
• Molecular Weight: 298.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Quinoline-3-carboxamides Hydroxyquinolines Hydroquinolones Hydroquinolines Pyridinecarboxylic acids and derivatives Fluorobenzenes Hydroxypyridines Aryl fluorides Vinylogous amides Vinylogous acids Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Quinoline-3-carboxamide - Dihydroquinolone - Hydroxyquinoline - Quinolone - Dihydroquinoline - Quinoline - Pyridine carboxylic acid or derivatives - Hydroxypyridine - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Pyridine - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 298.270 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 298.075 Da
• Monoisotopic Mass: 298.075 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 498.000
• 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