6-fluoro-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 99071
• Molecular Formular: C16H11FO3
• Molecular Mass: 270.2551432
• Monoisotopic Mass: 270.06922243
• SMILES: o1c(=O)c(c(c2c1ccc(c2)F)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1c(=O)oc2c(c1C)cc(cc2)F
• InChI: InChI=1S/C16H11FO3/c1-9-13-8-11(17)4-7-14(13)20-16(19)15(9)10-2-5-12(18)6-3-10/h2-8,18H,1H3
• InChIKey: FFQJZDHNXHPJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-fluoro-3-(4-hydroxyphenyl)-4-methylchromen-2-one
• Synonyms: 6-Fluoro-3-(4-hydroxyphenyl)-4-methylcoumarin

Database IDs

• MDL Number: MFCD03094363
• PubChem SID: 162085368
• PubChem CID: 2778543

CALCULATED PROPERTIES

• Acid pKa: 8.926387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.589817
• LogD (pH = 7.4): 3.5773253
• Log P: 3.5899787
• Molar Refractivity: 72.48 cm^3
• Polarizability: 27.465948 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant