3-(2,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 212496
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)C)c(ccc2c1)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc(c(c2oc1=O)CN1CCN(CC1)C)O
• InChI: InChI=1S/C23H26N2O5/c1-24-8-10-25(11-9-24)14-19-20(26)7-4-15-12-18(23(27)30-22(15)19)17-6-5-16(28-2)13-21(17)29-3/h4-7,12-13,26H,8-11,14H2,1-3H3
• InChIKey: XIQUBZNKBZPDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164268406
• PubChem CID: 6235824

CALCULATED PROPERTIES

• Acid pKa: 6.7166123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.27595076
• LogD (pH = 7.4): 1.3803821
• Log P: 1.3553097
• Molar Refractivity: 115.5008 cm^3
• Polarizability: 44.367428 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds