ethyl 4-{[7-hydroxy-4-oxo-2-(trifluoromethyl)-4H-chromen-3-yl]oxy}benzoate , CAS No.637750-31-3

CAS: 637750-31-3 Cat. No.: E982970 Peso molecular: 394.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F
• IUPAC Name: ethyl 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
• InChIKey: UEHNVIKHAJXKMB-UHFFFAOYSA-N
• INCHI: 1S/C19H13F3O6/c1-2-26-18(25)10-3-6-12(7-4-10)27-16-15(24)13-8-5-11(23)9-14(13)28-17(16)19(20,21)22/h3-9,23H,2H2,1H3
• Peso molecular: 394.300

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 Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Oxacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl fluoride - Organooxygen compound - Alkyl halide - 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: 394.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 394.066 Da
• Monoisotopic Mass: 394.066 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 636.000
• 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