4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 197990
• Molecular Formular: C27H31NO7
• Molecular Mass: 481.53754
• Monoisotopic Mass: 481.21005234
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO7/c1-27(2,3)35-26(31)28-15-7-5-6-8-24(29)33-20-13-14-21-22(17-25(30)34-23(21)16-20)18-9-11-19(32-4)12-10-18/h9-14,16-17H,5-8,15H2,1-4H3,(H,28,31)
• InChIKey: LWNRNBZYUNQLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-oxochromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164253900
• PubChem CID: 5194515

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.6489267
• LogD (pH = 7.4): 4.6489267
• Log P: 4.6489267
• Molar Refractivity: 139.586 cm^3
• Polarizability: 50.722134 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 15.252425
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds