4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 196655
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)CCNC(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO7/c1-15-20(31-21(27)12-13-26-24(29)33-25(2,3)4)11-10-18-19(14-22(28)32-23(15)18)16-6-8-17(30-5)9-7-16/h6-11,14H,12-13H2,1-5H3,(H,26,29)
• InChIKey: AQEJVLKRKLNNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164252565
• PubChem CID: 1749336

CALCULATED PROPERTIES

• Acid pKa: 14.504192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9845495
• LogD (pH = 7.4): 3.9845495
• Log P: 3.9845495
• Molar Refractivity: 130.6702 cm^3
• Polarizability: 46.976475 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