3-(2-chloro-6-fluorophenyl)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 230164
• Molecular Formular: C18H14ClFO3
• Molecular Mass: 332.7533632
• Monoisotopic Mass: 332.06155021
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)c1c(Cl)cccc1F
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H14ClFO3/c1-3-10-7-11-15(8-14(10)21)23-9(2)16(18(11)22)17-12(19)5-4-6-13(17)20/h4-8,21H,3H2,1-2H3
• InChIKey: XZTZOZVNABCBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)-6-ethyl-7-hydroxy-2-methylchromen-4-one
• Synonyms: 3-(2-Chloro-6-fluoro-phenyl)-6-ethyl-7-hydroxy-2-methyl-chromen-4-one

Database IDs

• MDL Number: MFCD03146327
• PubChem SID: 164286074
• PubChem CID: 5840927

CALCULATED PROPERTIES

• Acid pKa: 6.7180433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.915466
• LogD (pH = 7.4): 4.1905346
• Log P: 4.9408126
• Molar Refractivity: 88.2036 cm^3
• Polarizability: 32.89467 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%