3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)-4H-chromen-4-one , CAS No.170511-49-6

CAS: 170511-49-6 Cat. No.: H961404 Peso molecular: 378.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC1=CC2=C(C=C1O)OC(=C(C2=O)C3=CC4=C(C=C3)OCO4)C(F)(F)F
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
• InChIKey: NYDTVVIWIABYTC-UHFFFAOYSA-N
• INCHI: 1S/C19H13F3O5/c1-2-9-5-11-14(7-12(9)23)27-18(19(20,21)22)16(17(11)24)10-3-4-13-15(6-10)26-8-25-13/h3-7,23H,2,8H2,1H3
• Peso molecular: 378.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Hydroxyisoflavonoids Chromones Benzodioxoles Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Oxacyclic compounds Acetals Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Isoflavone - Chromone - Benzopyran - 1-benzopyran - Benzodioxole - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Acetal - Organoheterocyclic compound - Oxacycle - Alkyl fluoride - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• 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: 378.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 378.072 Da
• Monoisotopic Mass: 378.072 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 631.000
• 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