3-(4-fluorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 230162
• Molecular Formular: C16H11FO3
• Molecular Mass: 270.2551432
• Monoisotopic Mass: 270.06922243
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H11FO3/c1-9-15(10-2-4-11(17)5-3-10)16(19)13-7-6-12(18)8-14(13)20-9/h2-8,18H,1H3
• InChIKey: HGKUOYYHCHOYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-7-hydroxy-2-methylchromen-4-one
• Synonyms: 3-(4-Fluoro-phenyl)-7-hydroxy-2-methyl-chromen-4-one

Database IDs

• MDL Number: MFCD00422112
• PubChem SID: 164286072
• PubChem CID: 5400230

CALCULATED PROPERTIES

• Acid pKa: 6.4696717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3348627
• LogD (pH = 7.4): 2.425252
• Log P: 3.3787777
• Molar Refractivity: 73.7566 cm^3
• Polarizability: 27.380024 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%