7,8-dihydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one

• ChemBase ID: 218677
• Molecular Formular: C23H24N2O6
• Molecular Mass: 424.44646
• Monoisotopic Mass: 424.1634365
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C23H24N2O6/c1-14-17-7-8-19(26)21(28)22(17)31-23(29)18(14)13-20(27)25-11-9-24(10-12-25)15-3-5-16(30-2)6-4-15/h3-8,26,28H,9-13H2,1-2H3
• InChIKey: IKOJJVPOCHGCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7,8-dihydroxy-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-4-methylchromen-2-one

Database IDs

• PubChem SID: 164274587
• PubChem CID: 16408629

CALCULATED PROPERTIES

• Acid pKa: 7.976804
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8518271
• LogD (pH = 7.4): 2.7650251
• Log P: 2.866479
• Molar Refractivity: 115.0433 cm^3
• Polarizability: 43.5709 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