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

• ChemBase ID: 230169
• Molecular Formular: C18H13F3O3
• Molecular Mass: 334.2892296
• Monoisotopic Mass: 334.08167894
• SMILES: c1(c(oc2c(c1=O)ccc(c2C)O)C(F)(F)F)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1c(=O)c2ccc(c(c2oc1C(F)(F)F)C)O
• InChI: InChI=1S/C18H13F3O3/c1-9-5-3-4-6-11(9)14-15(23)12-7-8-13(22)10(2)16(12)24-17(14)18(19,20)21/h3-8,22H,1-2H3
• InChIKey: QFAARRNOSOYPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-methyl-3-(2-methylphenyl)-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-8-methyl-3-(2-methylphenyl)-2-(trifluoromethyl)chromen-4-one
• Synonyms: 7-Hydroxy-8-methyl-3-o-tolyl-2-trifluoromethyl-chromen-4-one

Database IDs

• MDL Number: MFCD01995529
• PubChem SID: 164286079
• PubChem CID: 5322258

CALCULATED PROPERTIES

• Acid pKa: 6.8749266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8433847
• LogD (pH = 7.4): 4.2320795
• Log P: 4.861207
• Molar Refractivity: 84.3241 cm^3
• Polarizability: 30.491697 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%