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

• ChemBase ID: 99069
• Molecular Formular: C17H13FO3
• Molecular Mass: 284.2817232
• Monoisotopic Mass: 284.0848725
• SMILES: o1c(=O)c(c(c2c1ccc(c2)F)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(=O)oc2c(c1C)cc(cc2)F
• InChI: InChI=1S/C17H13FO3/c1-10-14-9-12(18)5-8-15(14)21-17(19)16(10)11-3-6-13(20-2)7-4-11/h3-9H,1-2H3
• InChIKey: LBSKUHVQDDLNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094361
• PubChem SID: 162085366
• PubChem CID: 2778539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7358727
• LogD (pH = 7.4): 3.7358727
• Log P: 3.7358727
• Molar Refractivity: 76.9623 cm^3
• Polarizability: 29.372704 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant