6-fluoro-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 99099
• Molecular Formular: C16H11FO3
• Molecular Mass: 270.2551432
• Monoisotopic Mass: 270.06922243
• SMILES: O(c1ccc(cc1)c1cc(=O)c2c(ccc(c2)F)o1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)F
• InChI: InChI=1S/C16H11FO3/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9H,1H3
• InChIKey: FSVXPKJYQMILMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-fluoro-2-(4-methoxyphenyl)chromen-4-one
• Synonyms: 6-Fluoro-4'-methoxyflavone

Database IDs

• MDL Number: MFCD00208238
• PubChem SID: 162085396
• PubChem CID: 466271

CALCULATED PROPERTIES

• Acid pKa: 15.553563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9524157
• LogD (pH = 7.4): 2.9524157
• Log P: 2.9524157
• Molar Refractivity: 73.6508 cm^3
• Polarizability: 27.449362 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant