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

• ChemBase ID: 193550
• Molecular Formular: C26H30N2O7
• Molecular Mass: 482.5256
• Monoisotopic Mass: 482.20530131
• SMILES: c1(c(oc2c(c1=O)ccc(c2CN1CCN(CC1)C)O)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2c(CN3CCN(CC3)C)c(O)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H30N2O7/c1-5-34-26(31)25-22(16-6-9-20(32-3)21(14-16)33-4)23(30)17-7-8-19(29)18(24(17)35-25)15-28-12-10-27(2)11-13-28/h6-9,14,29H,5,10-13,15H2,1-4H3
• InChIKey: YZVGBXXHBXAQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249460
• PubChem CID: 5854212

CALCULATED PROPERTIES

• Acid pKa: 5.466528
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.3697016
• LogD (pH = 7.4): 1.422409
• Log P: 1.5335847
• Molar Refractivity: 132.0633 cm^3
• Polarizability: 50.58939 Å^3
• Polar Surface Area: 97.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds