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

• ChemBase ID: 193580
• Molecular Formular: C27H31NO7
• Molecular Mass: 481.53754
• Monoisotopic Mass: 481.21005234
• SMILES: c1(c(oc2c(CN3C(C)CCCC3)c(ccc2c1=O)O)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2c(CN3CCCCC3C)c(O)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H31NO7/c1-5-34-27(31)26-23(17-9-12-21(32-3)22(14-17)33-4)24(30)18-10-11-20(29)19(25(18)35-26)15-28-13-7-6-8-16(28)2/h9-12,14,16,29H,5-8,13,15H2,1-4H3
• InChIKey: XVOXEKUSJDKXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249490
• PubChem CID: 5737472

CALCULATED PROPERTIES

• Acid pKa: 4.918021
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8612983
• LogD (pH = 7.4): 2.9443958
• Log P: 2.9517548
• Molar Refractivity: 132.574 cm^3
• Polarizability: 50.897476 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds