methyl 4-{[(7-{[4-(methoxycarbonyl)phenyl]methoxy}-4-oxo-2-phenyl-4H-chromen-5-yl)oxy]methyl}benzoate

• ChemBase ID: 187560
• Molecular Formular: C33H26O8
• Molecular Mass: 550.55474
• Monoisotopic Mass: 550.16276779
• SMILES: c12c(=O)cc(oc1cc(cc2OCc1ccc(C(=O)OC)cc1)OCc1ccc(C(=O)OC)cc1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(OCc2ccc(cc2)C(=O)OC)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C33H26O8/c1-37-32(35)24-12-8-21(9-13-24)19-39-26-16-29(40-20-22-10-14-25(15-11-22)33(36)38-2)31-27(34)18-28(41-30(31)17-26)23-6-4-3-5-7-23/h3-18H,19-20H2,1-2H3
• InChIKey: QJLAARZIFMOPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(7-{[4-(methoxycarbonyl)phenyl]methoxy}-4-oxo-2-phenyl-4H-chromen-5-yl)oxy]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(7-{[4-(methoxycarbonyl)phenyl]methoxy}-4-oxo-2-phenylchromen-5-yl)oxy]methyl}benzoate

Database IDs

• PubChem SID: 164243470
• PubChem CID: 1765170

CALCULATED PROPERTIES

• Acid pKa: 15.344154
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.1079426
• LogD (pH = 7.4): 6.1079426
• Log P: 6.1079426
• Molar Refractivity: 153.1734 cm^3
• Polarizability: 58.324173 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds