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

• ChemBase ID: 210211
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN1CCN(CC1)C)O
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C23H26N2O5/c1-24-9-11-25(12-10-24)14-17-18(26)8-7-16-21(27)20(30-23(16)17)13-15-5-4-6-19(28-2)22(15)29-3/h4-8,13,26H,9-12,14H2,1-3H3/b20-13-
• InChIKey: PEQIPXHWFZSVCH-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266121
• PubChem CID: 1790443

CALCULATED PROPERTIES

• Acid pKa: 7.5446787
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6407128
• LogD (pH = 7.4): 1.500719
• Log P: 1.542655
• Molar Refractivity: 116.5464 cm^3
• Polarizability: 44.28431 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