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

• ChemBase ID: 210099
• Molecular Formular: C25H30N2O6
• Molecular Mass: 454.5155
• Monoisotopic Mass: 454.21038669
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O
• InChI: InChI=1S/C25H30N2O6/c1-5-26-10-12-27(13-11-26)15-18-19(28)8-7-17-22(29)21(33-24(17)18)14-16-6-9-20(30-2)25(32-4)23(16)31-3/h6-9,14,28H,5,10-13,15H2,1-4H3/b21-14-
• InChIKey: DDHPVUAHAUKXDL-STZFKDTASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266009
• PubChem CID: 6216801

CALCULATED PROPERTIES

• Acid pKa: 6.595875
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.67967623
• LogD (pH = 7.4): 1.604707
• Log P: 1.6072375
• Molar Refractivity: 127.7582 cm^3
• Polarizability: 48.651093 Å^3
• Polar Surface Area: 80.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds