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

• ChemBase ID: 208297
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CC(CC(C1)C)C)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CC(C)CC(C1)C)O
• InChI: InChI=1S/C26H31NO6/c1-15-10-16(2)13-27(12-15)14-19-20(28)8-7-18-23(29)22(33-25(18)19)11-17-6-9-21(30-3)26(32-5)24(17)31-4/h6-9,11,15-16,28H,10,12-14H2,1-5H3/b22-11-
• InChIKey: VPQPGJTXWKINJI-JJFYIABZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264207
• PubChem CID: 6216593

CALCULATED PROPERTIES

• Acid pKa: 6.13824
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9443606
• LogD (pH = 7.4): 2.6319401
• Log P: 2.630067
• Molar Refractivity: 128.0447 cm^3
• Polarizability: 48.96186 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