2-[(2-oxo-2H-chromen-7-yl)oxy]-2-phenylacetic acid

• ChemBase ID: 191746
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: o1c2cc(OC(C(=O)O)c3ccccc3)ccc2ccc1=O
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C17H12O5/c18-15-9-7-11-6-8-13(10-14(11)22-15)21-16(17(19)20)12-4-2-1-3-5-12/h1-10,16H,(H,19,20)
• InChIKey: RSJIHDBGVSYSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-2H-chromen-7-yl)oxy]-2-phenylacetic acid
• IUPAC Traditional name: [(2-oxochromen-7-yl)oxy](phenyl)acetic acid

Database IDs

• PubChem SID: 164247656
• PubChem CID: 5134323

CALCULATED PROPERTIES

• Acid pKa: 3.2393775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79987913
• LogD (pH = 7.4): -0.39815167
• Log P: 3.040101
• Molar Refractivity: 78.4543 cm^3
• Polarizability: 30.174381 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds