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

• ChemBase ID: 208101
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(CN3C(C)CCCC3)c(ccc2C(=O)/C(=C/c2c(c(c(cc2)OC)OC)OC)/O1)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1C)O
• InChI: InChI=1S/C25H29NO6/c1-15-7-5-6-12-26(15)14-18-19(27)10-9-17-22(28)21(32-24(17)18)13-16-8-11-20(29-2)25(31-4)23(16)30-3/h8-11,13,15,27H,5-7,12,14H2,1-4H3/b21-13-
• InChIKey: MSEOPMLEOSBVGK-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264011
• PubChem CID: 6216566

CALCULATED PROPERTIES

• Acid pKa: 6.1222963
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6967854
• LogD (pH = 7.4): 2.3651936
• Log P: 2.3430736
• Molar Refractivity: 123.5203 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