7-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 230163
• Molecular Formular: C17H11F3O4
• Molecular Mass: 336.2620496
• Monoisotopic Mass: 336.06094349
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)c1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1c(=O)c2ccc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C17H11F3O4/c1-23-11-5-2-9(3-6-11)14-15(22)12-7-4-10(21)8-13(12)24-16(14)17(18,19)20/h2-8,21H,1H3
• InChIKey: ZUXJYWAFEHIOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
• Synonyms: 7-Hydroxy-3-(4-methoxy-phenyl)-2-trifluoromethyl-chromen-4-one

Database IDs

• MDL Number: MFCD02161602
• PubChem SID: 164286073
• PubChem CID: 5400232

CALCULATED PROPERTIES

• Acid pKa: 6.4326367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6290805
• LogD (pH = 7.4): 2.692194
• Log P: 3.6766927
• Molar Refractivity: 80.7049 cm^3
• Polarizability: 29.559282 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%