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

• ChemBase ID: 230150
• Molecular Formular: C16H11FO4
• Molecular Mass: 286.2545432
• Monoisotopic Mass: 286.06413705
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1c(F)cccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1F)C
• InChI: InChI=1S/C16H11FO4/c1-9-16(21-13-5-3-2-4-12(13)17)15(19)11-7-6-10(18)8-14(11)20-9/h2-8,18H,1H3
• InChIKey: WYRDFHKSCISXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02115867
• PubChem SID: 164286060
• PubChem CID: 5408610

CALCULATED PROPERTIES

• Acid pKa: 6.323855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.207477
• LogD (pH = 7.4): 2.1919696
• Log P: 3.267718
• Molar Refractivity: 75.5318 cm^3
• Polarizability: 28.022583 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%