(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 208134
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1cccc(c1OC)OC)/C2=O
• InChI: InChI=1S/C24H28N2O6/c1-30-20-5-3-4-16(23(20)31-2)14-21-22(29)17-6-7-19(28)18(24(17)32-21)15-26-10-8-25(9-11-26)12-13-27/h3-7,14,27-28H,8-13,15H2,1-2H3/b21-14-
• InChIKey: DOUFKOMYJLCHRN-STZFKDTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1-benzofuran-3-one

Database IDs

• PubChem SID: 164264044
• PubChem CID: 1782793

CALCULATED PROPERTIES

• Acid pKa: 7.461408
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.06307272
• LogD (pH = 7.4): 0.8494723
• Log P: 0.91671574
• Molar Refractivity: 122.8387 cm^3
• Polarizability: 46.7559 Å^3
• Polar Surface Area: 91.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds