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

• ChemBase ID: 230175
• Molecular Formular: C18H15FO4
• Molecular Mass: 314.3077032
• Monoisotopic Mass: 314.09543718
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)Oc1ccc(F)cc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C18H15FO4/c1-3-11-8-14-16(9-15(11)20)22-10(2)18(17(14)21)23-13-6-4-12(19)5-7-13/h4-9,20H,3H2,1-2H3
• InChIKey: LFGYUSXURMHGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03148379
• PubChem SID: 164286085
• PubChem CID: 5415784

CALCULATED PROPERTIES

• Acid pKa: 6.583445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1915174
• LogD (pH = 7.4): 3.3665185
• Log P: 4.225708
• Molar Refractivity: 85.174 cm^3
• Polarizability: 31.611683 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%