N-(4-bromophenyl)-2-oxo-2H-chromene-3-carboxamide , CAS No.74555-99-0

CAS: 74555-99-0 Cat. No.: N1001001 Molecular Weight: 344.160

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NC3=CC=C(C=C3)Br
• IUPAC Name: N-(4-bromophenyl)-2-oxochromene-3-carboxamide
• InChIKey: MPFQLHJYNVDUEK-UHFFFAOYSA-N
• INCHI: 1S/C16H10BrNO3/c17-11-5-7-12(8-6-11)18-15(19)13-9-10-3-1-2-4-14(10)21-16(13)20/h1-9H,(H,18,19)
• Molecular Weight: 344.160

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: Coumarins and derivatives 1-benzopyrans Pyranones and derivatives Bromobenzenes Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Coumarin - Benzopyran - 1-benzopyran - Bromobenzene - Halobenzene - Pyranone - Aryl bromide - Aryl halide - Pyran - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen 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: 344.160 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 342.984 Da
• Monoisotopic Mass: 342.984 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 454.000
• 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