3-(2,5-dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase ID: 212250
• Molecular Formular: C25H30N2O6
• Molecular Mass: 454.5155
• Monoisotopic Mass: 454.21038669
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)CCO)c(ccc2c1C)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H30N2O6/c1-16-18-5-6-21(29)20(15-27-10-8-26(9-11-27)12-13-28)24(18)33-25(30)23(16)19-14-17(31-2)4-7-22(19)32-3/h4-7,14,28-29H,8-13,15H2,1-3H3
• InChIKey: KGIMKFXANMYPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methylchromen-2-one

Database IDs

• PubChem SID: 164268160
• PubChem CID: 6235711

CALCULATED PROPERTIES

• Acid pKa: 6.6646156
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.028348854
• LogD (pH = 7.4): 1.0312806
• Log P: 0.96519667
• Molar Refractivity: 126.0751 cm^3
• Polarizability: 48.675632 Å^3
• Polar Surface Area: 91.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds