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

• ChemBase ID: 196345
• Molecular Formular: C26H21NO7
• Molecular Mass: 459.44744
• Monoisotopic Mass: 459.13180202
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CNC(=O)OCc1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H21NO7/c1-31-19-9-7-18(8-10-19)22-14-24(28)34-23-13-20(11-12-21(22)23)33-25(29)15-27-26(30)32-16-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H,27,30)
• InChIKey: ZWFGFIGCNVUVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252255
• PubChem CID: 1800656

CALCULATED PROPERTIES

• Acid pKa: 12.765184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.904629
• LogD (pH = 7.4): 3.9046273
• Log P: 3.904629
• Molar Refractivity: 131.7366 cm^3
• Polarizability: 47.422405 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds