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

• ChemBase ID: 208219
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCC(CC1)C)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCC(CC1)C)O
• InChI: InChI=1S/C25H29NO6/c1-15-9-11-26(12-10-15)14-18-19(27)7-6-17-22(28)21(32-24(17)18)13-16-5-8-20(29-2)25(31-4)23(16)30-3/h5-8,13,15,27H,9-12,14H2,1-4H3/b21-13-
• InChIKey: MTFUWGHLTIXFFK-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264129
• PubChem CID: 1783076

CALCULATED PROPERTIES

• Acid pKa: 6.1433725
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5630635
• LogD (pH = 7.4): 2.245145
• Log P: 2.2229576
• Molar Refractivity: 123.6501 cm^3
• Polarizability: 47.122616 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