9-(4-fluorophenyl)-4-phenyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one , CAS No.370586-28-0

CAS: 370586-28-0 Cat. No.: F1244047 Peso molecular: 373.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1C2=C(C=CC3=C2OC(=O)C=C3C4=CC=CC=C4)OCN1C5=CC=C(C=C5)F
• IUPAC Name: 9-(4-fluorophenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• InChIKey: ICGBZPRSTHVDID-UHFFFAOYSA-N
• INCHI: 1S/C23H16FNO3/c24-16-6-8-17(9-7-16)25-13-20-21(27-14-25)11-10-18-19(12-22(26)28-23(18)20)15-4-2-1-3-5-15/h1-12H,13-14H2
• Peso molecular: 373.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Neoflavonoids
      • Subclass Neoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Neoflavonoids
• Subclass: Neoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Benzoxazines Aniline and substituted anilines Dialkylarylamines Pyranones and derivatives Fluorobenzenes Aryl fluorides Heteroaromatic compounds Lactones Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylcoumarin - Coumarin - Benzopyran - Benzoxazine - 1-benzopyran - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Pyranone - Benzenoid - Pyran - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.
• 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: 373.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 373.111 Da
• Monoisotopic Mass: 373.111 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 609.000
• 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