(2Z)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209171
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(CN3C(C)CCCC3)c(ccc2C(=O)/C(=C/c2c(cc(c(c2)OC)OC)OC)/O1)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1C)O)OC
• InChI: InChI=1S/C25H29NO6/c1-15-7-5-6-10-26(15)14-18-19(27)9-8-17-24(28)23(32-25(17)18)12-16-11-21(30-3)22(31-4)13-20(16)29-2/h8-9,11-13,15,27H,5-7,10,14H2,1-4H3/b23-12-
• InChIKey: RMZDVXXBJPMCSY-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265081
• PubChem CID: 6216710

CALCULATED PROPERTIES

• Acid pKa: 6.122297
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6967851
• LogD (pH = 7.4): 2.3651936
• Log P: 2.3430736
• Molar Refractivity: 123.5203 cm^3
• Polarizability: 47.120262 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds