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

• ChemBase ID: 197114
• Molecular Formular: C28H25NO7
• Molecular Mass: 487.5006
• Monoisotopic Mass: 487.16310215
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CCCNC(=O)OCc1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H25NO7/c1-33-21-11-9-20(10-12-21)24-17-27(31)36-25-16-22(13-14-23(24)25)35-26(30)8-5-15-29-28(32)34-18-19-6-3-2-4-7-19/h2-4,6-7,9-14,16-17H,5,8,15,18H2,1H3,(H,29,32)
• InChIKey: SGXYKVLUHHFQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253024
• PubChem CID: 1750413

CALCULATED PROPERTIES

• Acid pKa: 14.9772215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4303026
• LogD (pH = 7.4): 4.4303026
• Log P: 4.4303026
• Molar Refractivity: 141.191 cm^3
• Polarizability: 51.097195 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds