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

• ChemBase ID: 230155
• Molecular Formular: C16H11FO4
• Molecular Mass: 286.2545432
• Monoisotopic Mass: 286.06413705
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H11FO4/c1-9-16(21-12-5-2-10(17)3-6-12)15(19)13-7-4-11(18)8-14(13)20-9/h2-8,18H,1H3
• InChIKey: PZWFKHRCXBIDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00630435
• PubChem SID: 164286065
• PubChem CID: 5711115

CALCULATED PROPERTIES

• Acid pKa: 6.3242474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2075279
• LogD (pH = 7.4): 2.1922987
• Log P: 3.267718
• Molar Refractivity: 75.5318 cm^3
• Polarizability: 28.022114 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.852

Product Information

• Purity: 95%