4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 196548
• Molecular Formular: C29H27NO7
• Molecular Mass: 501.52718
• Monoisotopic Mass: 501.17875221
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO7/c1-4-24(30-29(33)35-17-19-8-6-5-7-9-19)28(32)36-25-15-14-22-23(16-26(31)37-27(22)18(25)2)20-10-12-21(34-3)13-11-20/h5-16,24H,4,17H2,1-3H3,(H,30,33)
• InChIKey: INNZQPNXHRJHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

Database IDs

• PubChem SID: 164252458
• PubChem CID: 3377435

CALCULATED PROPERTIES

• Acid pKa: 12.867957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.509337
• LogD (pH = 7.4): 5.5093355
• Log P: 5.509337
• Molar Refractivity: 145.7957 cm^3
• Polarizability: 52.86148 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds