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

• ChemBase ID: 208585
• Molecular Formular: C25H30N2O7
• Molecular Mass: 470.5149
• Monoisotopic Mass: 470.20530131
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O
• InChI: InChI=1S/C25H30N2O7/c1-31-20-7-4-16(23(32-2)25(20)33-3)14-21-22(30)17-5-6-19(29)18(24(17)34-21)15-27-10-8-26(9-11-27)12-13-28/h4-7,14,28-29H,8-13,15H2,1-3H3/b21-14-
• InChIKey: WKQLAINDXPCJJZ-STZFKDTASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264495
• PubChem CID: 1784707

CALCULATED PROPERTIES

• Acid pKa: 7.4614086
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.09459888
• LogD (pH = 7.4): 0.69180256
• Log P: 0.75904554
• Molar Refractivity: 129.3019 cm^3
• Polarizability: 49.28938 Å^3
• Polar Surface Area: 100.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds