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

• ChemBase ID: 209899
• 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(c1CN1CC(CCC1)C)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C25H29NO6/c1-15-6-5-11-26(13-15)14-18-19(27)9-8-17-22(28)21(32-24(17)18)12-16-7-10-20(29-2)25(31-4)23(16)30-3/h7-10,12,15,27H,5-6,11,13-14H2,1-4H3/b21-12-
• InChIKey: FOGOXDHCPJCCCE-MTJSOVHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265809
• PubChem CID: 6216782

CALCULATED PROPERTIES

• Acid pKa: 6.135613
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6226802
• LogD (pH = 7.4): 2.3027124
• Log P: 2.2784054
• Molar Refractivity: 123.5731 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