6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 195935
• Molecular Formular: C24H24ClNO6
• Molecular Mass: 457.90346
• Monoisotopic Mass: 457.12921517
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CC)c(c2)Cl)c1ccccc1
• Canonical SMILES: CCC(C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H24ClNO6/c1-5-18(26-23(29)32-24(2,3)4)22(28)31-20-13-19-16(11-17(20)25)15(12-21(27)30-19)14-9-7-6-8-10-14/h6-13,18H,5H2,1-4H3,(H,26,29)
• InChIKey: RMBNWQXIOLDTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]butanoate

Database IDs

• PubChem SID: 164251845
• PubChem CID: 3600097

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 12.188071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.087118
• LogD (pH = 7.4): 5.087112
• Log P: 5.087118
• Molar Refractivity: 128.2891 cm^3
• Polarizability: 46.43548 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds