3-(2-chlorophenyl)-7-hydroxy-8-methyl-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 230168
• Molecular Formular: C17H10ClF3O3
• Molecular Mass: 354.7077096
• Monoisotopic Mass: 354.02705652
• SMILES: c1(c(oc2c(c1=O)ccc(c2C)O)C(F)(F)F)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1c(=O)c2ccc(c(c2oc1C(F)(F)F)C)O
• InChI: InChI=1S/C17H10ClF3O3/c1-8-12(22)7-6-10-14(23)13(9-4-2-3-5-11(9)18)16(17(19,20)21)24-15(8)10/h2-7,22H,1H3
• InChIKey: CIFWZTYGXNJILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-7-hydroxy-8-methyl-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-7-hydroxy-8-methyl-2-(trifluoromethyl)chromen-4-one
• Synonyms: 3-(2-Chloro-phenyl)-7-hydroxy-8-methyl-2-trifluoromethyl-chromen-4-one

Database IDs

• MDL Number: MFCD02660122
• PubChem SID: 164286078
• PubChem CID: 5350979

CALCULATED PROPERTIES

• Acid pKa: 6.872085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9338937
• LogD (pH = 7.4): 4.320578
• Log P: 4.95183
• Molar Refractivity: 84.0877 cm^3
• Polarizability: 30.716135 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%