N-(4-chlorophenyl)-2H-chromene-3-carboxamide - ≥90% , CAS No.338420-07-8

CAS: 338420-07-8 Cat. No.: N980912 Peso molecular: 285.73 PubChem CID: 1475940

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1C(=CC2=CC=CC=C2O1)C(=O)NC3=CC=C(C=C3)Cl
• IUPAC Name: N-(4-chlorophenyl)-2H-chromene-3-carboxamide
• InChIKey: HAUSGRVPECZHPC-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClNO2/c17-13-5-7-14(8-6-13)18-16(19)12-9-11-3-1-2-4-15(11)20-10-12/h1-9H,10H2,(H,18,19)
• Isómeros SMILES: C1C(=CC2=CC=CC=C2O1)C(=O)NC3=CC=C(C=C3)Cl
• PubChem CID: 1475940
• Peso molecular: 285.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Anilides N-arylamides Chlorobenzenes Alkyl aryl ethers Aryl chlorides Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Anilide - N-arylamide - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Ether - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 285.720 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 285.056 Da
• Monoisotopic Mass: 285.056 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 388.000
• 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