5,7-dihydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one

• ChemBase ID: 217838
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)O)C)CC(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C23H24N2O6/c1-14-18(23(29)31-20-12-16(26)11-19(27)22(14)20)13-21(28)25-9-7-24(8-10-25)15-3-5-17(30-2)6-4-15/h3-6,11-12,26-27H,7-10,13H2,1-2H3
• InChIKey: XLVDKXJGUKIUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 5,7-dihydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methylchromen-2-one

Database IDs

• PubChem SID: 164273748
• PubChem CID: 16407829

CALCULATED PROPERTIES

• Acid pKa: 7.3988385
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1978624
• LogD (pH = 7.4): 1.9081829
• Log P: 2.216479
• Molar Refractivity: 115.0433 cm^3
• Polarizability: 43.569294 Å^3
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds