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

• ChemBase ID: 198019
• Molecular Formular: C29H27NO7
• Molecular Mass: 501.52718
• Monoisotopic Mass: 501.17875221
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C(NC(=O)OCc1ccccc1)CCC)cc2)c1ccc(cc1)OC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO7/c1-3-7-25(30-29(33)35-18-19-8-5-4-6-9-19)28(32)36-22-14-15-23-24(17-27(31)37-26(23)16-22)20-10-12-21(34-2)13-11-20/h4-6,8-17,25H,3,7,18H2,1-2H3,(H,30,33)
• InChIKey: BHJNQXPLKADFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253929
• PubChem CID: 3734955

CALCULATED PROPERTIES

• Acid pKa: 12.837774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.440484
• LogD (pH = 7.4): 5.4404826
• Log P: 5.440484
• Molar Refractivity: 145.3555 cm^3
• Polarizability: 52.93525 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