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

• ChemBase ID: 195310
• Molecular Formular: C27H23NO7
• Molecular Mass: 473.47402
• Monoisotopic Mass: 473.14745208
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H23NO7/c1-17-23(34-25(30)15-28-27(31)33-16-18-6-4-3-5-7-18)13-12-21-22(14-24(29)35-26(17)21)19-8-10-20(32-2)11-9-19/h3-14H,15-16H2,1-2H3,(H,28,31)
• InChIKey: XOXSWULOPMBEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251220
• PubChem CID: 1748691

CALCULATED PROPERTIES

• Acid pKa: 12.858043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4180503
• LogD (pH = 7.4): 4.418049
• Log P: 4.4180503
• Molar Refractivity: 136.7778 cm^3
• Polarizability: 49.186005 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