2-{[3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 184429
• Molecular Formular: C18H13FO5
• Molecular Mass: 328.2912232
• Monoisotopic Mass: 328.07470174
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)O)cc2)c1ccc(cc1)F
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H13FO5/c1-10-17(11-2-4-12(19)5-3-11)18(22)14-7-6-13(8-15(14)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: DNYWQKFRDCKTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164240339
• PubChem CID: 928664

CALCULATED PROPERTIES

• Acid pKa: 3.0031478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54294854
• LogD (pH = 7.4): -0.4715621
• Log P: 3.002655
• Molar Refractivity: 84.3235 cm^3
• Polarizability: 31.711582 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds