7-(benzyloxy)-3-phenoxy-2-(trifluoromethyl)-4H-chromen-4-one , CAS No.302584-34-5

CAS: 302584-34-5 Cat. No.: B1232971 Peso molecular: 412.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=O)C(=C(O3)C(F)(F)F)OC4=CC=CC=C4
• IUPAC Name: 3-phenoxy-7-phenylmethoxy-2-(trifluoromethyl)chromen-4-one
• InChIKey: RDPWKECQLWRBJC-UHFFFAOYSA-N
• INCHI: 1S/C23H15F3O4/c24-23(25,26)22-21(29-16-9-5-2-6-10-16)20(27)18-12-11-17(13-19(18)30-22)28-14-15-7-3-1-4-8-15/h1-13H,14H2
• Peso molecular: 412.4

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: Chromones
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Oxacycle - Ether - Organohalogen compound - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organofluoride - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 412.400 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 412.092 Da
• Monoisotopic Mass: 412.092 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 633.000
• 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