2-[4-(2-oxo-2H-chromen-3-yl)phenoxy]acetic acid

• ChemBase ID: 221140
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C17H12O5/c18-16(19)10-21-13-7-5-11(6-8-13)14-9-12-3-1-2-4-15(12)22-17(14)20/h1-9H,10H2,(H,18,19)
• InChIKey: AAJVIPQEVOQLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-oxo-2H-chromen-3-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(2-oxochromen-3-yl)phenoxyacetic acid

Database IDs

• PubChem SID: 164277050
• PubChem CID: 24279030

CALCULATED PROPERTIES

• Acid pKa: 3.1700978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46642843
• LogD (pH = 7.4): -0.67879623
• Log P: 2.7717595
• Molar Refractivity: 78.5485 cm^3
• Polarizability: 30.242441 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