ethyl 7-hydroxy-3-(4-methoxyphenyl)-8-[(2-methylpiperidin-1-yl)methyl]-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 193592
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c(c(=O)c2c(c(CN3C(C)CCCC3)c(cc2)O)o1)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(CN3CCCCC3C)c(O)ccc2c(=O)c1c1ccc(cc1)OC
• InChI: InChI=1S/C26H29NO6/c1-4-32-26(30)25-22(17-8-10-18(31-3)11-9-17)23(29)19-12-13-21(28)20(24(19)33-25)15-27-14-6-5-7-16(27)2/h8-13,16,28H,4-7,14-15H2,1-3H3
• InChIKey: ZYFMAVKIDAQEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-hydroxy-3-(4-methoxyphenyl)-8-[(2-methylpiperidin-1-yl)methyl]-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-hydroxy-3-(4-methoxyphenyl)-8-[(2-methylpiperidin-1-yl)methyl]-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164249502
• PubChem CID: 5911314

CALCULATED PROPERTIES

• Acid pKa: 4.918415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0188668
• LogD (pH = 7.4): 3.1020458
• Log P: 3.109402
• Molar Refractivity: 126.1108 cm^3
• Polarizability: 48.36638 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds