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

• ChemBase ID: 193577
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c1(c(=O)c2c(oc1C)c(CN1CCN(CC1)C)c(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C24H28N2O5/c1-15-22(16-5-8-20(29-3)21(13-16)30-4)23(28)17-6-7-19(27)18(24(17)31-15)14-26-11-9-25(2)10-12-26/h5-8,13,27H,9-12,14H2,1-4H3
• InChIKey: ZWFNWOXAYYWPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249487
• PubChem CID: 5820771

CALCULATED PROPERTIES

• Acid pKa: 7.4558463
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1958388
• LogD (pH = 7.4): 1.2671167
• Log P: 1.3707877
• Molar Refractivity: 121.0594 cm^3
• Polarizability: 46.11921 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