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

• ChemBase ID: 198027
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CNC(=O)OC(C)(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H23NO7/c1-23(2,3)31-22(27)24-13-21(26)29-16-9-10-17-18(12-20(25)30-19(17)11-16)14-5-7-15(28-4)8-6-14/h5-12H,13H2,1-4H3,(H,24,27)
• InChIKey: ZUOWPDMTAMQQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253937
• PubChem CID: 1752239

CALCULATED PROPERTIES

• Acid pKa: 12.769283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2341154
• LogD (pH = 7.4): 3.2341137
• Log P: 3.2341154
• Molar Refractivity: 120.9296 cm^3
• Polarizability: 43.379612 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds