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

• ChemBase ID: 230176
• Molecular Formular: C18H15FO3
• Molecular Mass: 298.3083032
• Monoisotopic Mass: 298.10052256
• SMILES: c1(=O)c(c(oc2c1cc(c(c2)O)CC)C)c1ccc(cc1)F
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H15FO3/c1-3-11-8-14-16(9-15(11)20)22-10(2)17(18(14)21)12-4-6-13(19)7-5-12/h4-9,20H,3H2,1-2H3
• InChIKey: WRWNBQMKTFDKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02660002
• PubChem SID: 164286086
• PubChem CID: 5408592

CALCULATED PROPERTIES

• Acid pKa: 6.7275224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3119526
• LogD (pH = 7.4): 3.5940099
• Log P: 4.3367677
• Molar Refractivity: 83.3988 cm^3
• Polarizability: 30.977154 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%