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

• ChemBase ID: 196612
• Molecular Formular: C29H27NO7
• Molecular Mass: 501.52718
• Monoisotopic Mass: 501.17875221
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO7/c1-19-25(36-26(31)9-6-16-30-29(33)35-18-20-7-4-3-5-8-20)15-14-23-24(17-27(32)37-28(19)23)21-10-12-22(34-2)13-11-21/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3,(H,30,33)
• InChIKey: KVEYVPNVKAEEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252522
• PubChem CID: 1749244

CALCULATED PROPERTIES

• Acid pKa: 15.074927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.943724
• LogD (pH = 7.4): 4.943724
• Log P: 4.943724
• Molar Refractivity: 146.2322 cm^3
• Polarizability: 52.861652 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds