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

• ChemBase ID: 59667
• Molecular Formular: C17H11FO5
• Molecular Mass: 314.2646432
• Monoisotopic Mass: 314.05905167
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)O)cc2)c1ccc(cc1)F
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)F
• InChI: InChI=1S/C17H11FO5/c18-12-4-1-10(2-5-12)14-7-11-3-6-13(22-9-16(19)20)8-15(11)23-17(14)21/h1-8H,9H2,(H,19,20)
• InChIKey: REOKQVGMRXJERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09851287
• PubChem SID: 162064430
• PubChem CID: 1382977

CALCULATED PROPERTIES

• Acid pKa: 3.0070379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4583035
• LogD (pH = 7.4): -0.5592893
• Log P: 2.9144614
• Molar Refractivity: 78.7649 cm^3
• Polarizability: 29.968483 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false