4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 196422
• Molecular Formular: C29H27NO7
• Molecular Mass: 501.52718
• Monoisotopic Mass: 501.17875221
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H27NO7/c1-29(2,3)37-28(33)30-26(19-8-6-5-7-9-19)27(32)35-21-14-15-22-23(17-25(31)36-24(22)16-21)18-10-12-20(34-4)13-11-18/h5-17,26H,1-4H3,(H,30,33)
• InChIKey: RZYAJHNFPUBBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

Database IDs

• PubChem SID: 164252332
• PubChem CID: 3840606

CALCULATED PROPERTIES

• Acid pKa: 12.663071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1705446
• LogD (pH = 7.4): 5.1705427
• Log P: 5.1705446
• Molar Refractivity: 145.2875 cm^3
• Polarizability: 52.93512 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds