ethyl 4-(2-oxo-2H-chromene-3-carboxamido)benzoate , CAS No.111947-24-1

CAS: 111947-24-1 Cat. No.: E1005039 Molecular Weight: 337.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3OC2=O
• IUPAC Name: ethyl 4-[(2-oxochromene-3-carbonyl)amino]benzoate
• InChIKey: MISJYZJMFQOBPG-UHFFFAOYSA-N
• INCHI: 1S/C19H15NO5/c1-2-24-18(22)12-7-9-14(10-8-12)20-17(21)15-11-13-5-3-4-6-16(13)25-19(15)23/h3-11H,2H2,1H3,(H,20,21)
• Molecular Weight: 337.300

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 Benzoic acid esters Benzoyl derivatives Pyranones and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Coumarin - Benzoate ester - Benzopyran - 1-benzopyran - Benzoic acid or derivatives - Benzoyl - Pyranone - Pyran - Heteroaromatic compound - Secondary carboxylic acid amide - Lactone - Carboxylic acid ester - Carboxamide group - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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: 337.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 337.095 Da
• Monoisotopic Mass: 337.095 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 562.000
• 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