1，1，1，3，3，3-Hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]benzoate , CAS No.867257-26-9

CAS: 867257-26-9 Cat. No.: H733864 Molecular Weight: 460.3 PubChem CID: 54718618

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Product Properties

• ALogP: 5.5

Names and Identifiers

• Canonical Smiles: CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O
• IUPAC Name: (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
• InChIKey: QFLNTQDOVCLQKW-UHFFFAOYSA-N
• INCHI: 1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3
• Isomeric SMILES: CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O
• Alternate CAS: 867257-26-9
• PubChem CID: 54718618
• MeSH Entry Terms: 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-((4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)methyl)benzoate;ATI 5923;ATI-5923;ATI5923;tecarfarin
• Molecular Weight: 460.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: Benzoic acid esters 1-benzopyrans Benzoyl derivatives Pyranones and derivatives Vinylogous acids Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzoate ester - Benzopyran - 1-benzopyran - Benzoic acid or derivatives - Benzoyl - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organooxygen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin 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

Chemical and Physical Properties

• Molecular Weight: 460.300 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 460.075 Da
• Monoisotopic Mass: 460.075 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 750.000
• 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