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

• ChemBase ID: 99074
• Molecular Formular: C16H10ClFO2
• Molecular Mass: 288.7008032
• Monoisotopic Mass: 288.03533546
• SMILES: o1c(=O)c(c(c2c1ccc(c2)F)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1c(=O)oc2c(c1C)cc(cc2)F
• InChI: InChI=1S/C16H10ClFO2/c1-9-13-8-12(18)6-7-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8H,1H3
• InChIKey: CCFREWLDFUDWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094366
• PubChem SID: 162085371
• PubChem CID: 2778547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4975886
• LogD (pH = 7.4): 4.4975886
• Log P: 4.4975886
• Molar Refractivity: 75.3039 cm^3
• Polarizability: 28.73587 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant