2-({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-2-phenylacetic acid

• ChemBase ID: 192466
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)O)c1ccccc1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H16O6/c1-26-14-7-9-16-17-10-8-15(12-19(17)28-22(25)18(16)11-14)27-20(21(23)24)13-5-3-2-4-6-13/h2-12,20H,1H3,(H,23,24)
• InChIKey: OBHGHDWVKOICLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-2-phenylacetic acid
• IUPAC Traditional name: ({8-methoxy-6-oxobenzo[c]chromen-3-yl}oxy)(phenyl)acetic acid

Database IDs

• PubChem SID: 164248376
• PubChem CID: 3314935

CALCULATED PROPERTIES

• Acid pKa: 3.157326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7071226
• LogD (pH = 7.4): 0.5717459
• Log P: 4.024398
• Molar Refractivity: 100.308 cm^3
• Polarizability: 40.076935 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds