8-allyl-N-(3-chloro-4-methylphenyl)-2-oxo-2H-chromene-3-carboxamide , CAS No.325802-27-5

CAS: 325802-27-5 Cat. No.: A1244755 Molecular Weight: 353.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C(=CC=C3)CC=C)OC2=O)Cl
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
• InChIKey: ZGPBPQRNGMGFHD-UHFFFAOYSA-N
• INCHI: 1S/C20H16ClNO3/c1-3-5-13-6-4-7-14-10-16(20(24)25-18(13)14)19(23)22-15-9-8-12(2)17(21)11-15/h3-4,6-11H,1,5H2,2H3,(H,22,23)
• Molecular Weight: 353.8

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 Toluenes Pyranones and derivatives Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Coumarin - Benzopyran - 1-benzopyran - Chlorobenzene - Halobenzene - Pyranone - Toluene - Aryl chloride - Pyran - Aryl halide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Lactone - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - 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: 353.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 353.082 Da
• Monoisotopic Mass: 353.082 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 573.000
• 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