2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenylacetic acid

• ChemBase ID: 191672
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)O)c1ccccc1)C
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H14O5/c1-11-9-16(19)23-15-10-13(7-8-14(11)15)22-17(18(20)21)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,20,21)
• InChIKey: RDSCEIXRRSASID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenylacetic acid
• IUPAC Traditional name: [(4-methyl-2-oxochromen-7-yl)oxy](phenyl)acetic acid

Database IDs

• PubChem SID: 164247582
• PubChem CID: 2894875

CALCULATED PROPERTIES

• Acid pKa: 3.3109312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1670192
• LogD (pH = 7.4): -0.084266946
• Log P: 3.3394957
• Molar Refractivity: 82.7363 cm^3
• Polarizability: 32.009716 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