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

• ChemBase ID: 209475
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN1CC(CCC1)C)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCC(C1)C)O)OC
• InChI: InChI=1S/C25H29NO6/c1-15-6-5-9-26(13-15)14-18-19(27)8-7-17-24(28)23(32-25(17)18)11-16-10-21(30-3)22(31-4)12-20(16)29-2/h7-8,10-12,15,27H,5-6,9,13-14H2,1-4H3/b23-11-
• InChIKey: LDAULIJEXPLQTR-KSEXSDGBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265385
• PubChem CID: 6216742

CALCULATED PROPERTIES

• Acid pKa: 6.1356134
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6226797
• LogD (pH = 7.4): 2.3027124
• Log P: 2.2784054
• Molar Refractivity: 123.5731 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