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

• ChemBase ID: 213133
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)CC)c(ccc2c1)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C24H28N2O5/c1-4-25-9-11-26(12-10-25)15-20-21(27)7-5-16-13-19(24(28)31-23(16)20)18-14-17(29-2)6-8-22(18)30-3/h5-8,13-14,27H,4,9-12,15H2,1-3H3
• InChIKey: WFNXXCNANCHJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164269043
• PubChem CID: 6236073

CALCULATED PROPERTIES

• Acid pKa: 8.579046
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5450341
• LogD (pH = 7.4): 1.6858228
• Log P: 1.6858271
• Molar Refractivity: 120.2494 cm^3
• Polarizability: 46.207592 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds