2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-2-phenylacetic acid

• ChemBase ID: 191217
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)O)c1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C24H18O6/c1-28-17-9-7-15(8-10-17)20-14-22(25)30-21-13-18(11-12-19(20)21)29-23(24(26)27)16-5-3-2-4-6-16/h2-14,23H,1H3,(H,26,27)
• InChIKey: IENVCDYNUUMBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247127
• PubChem CID: 2906631

CALCULATED PROPERTIES

• Acid pKa: 3.141935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9839866
• LogD (pH = 7.4): 0.8605184
• Log P: 4.3156285
• Molar Refractivity: 118.4702 cm^3
• Polarizability: 42.26167 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds