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

• ChemBase ID: 197861
• Molecular Formular: C31H31NO7
• Molecular Mass: 529.58034
• Monoisotopic Mass: 529.21005234
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO7/c1-4-5-11-26(32-31(35)37-19-21-9-7-6-8-10-21)30(34)38-27-17-16-24-25(18-28(33)39-29(24)20(27)2)22-12-14-23(36-3)15-13-22/h6-10,12-18,26H,4-5,11,19H2,1-3H3,(H,32,35)
• InChIKey: ZKNWZTTXWRXSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253771
• PubChem CID: 3696905

CALCULATED PROPERTIES

• Acid pKa: 12.965456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.398474
• LogD (pH = 7.4): 6.3984733
• Log P: 6.398474
• Molar Refractivity: 154.9977 cm^3
• Polarizability: 56.539112 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds