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

• ChemBase ID: 209727
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C23H23NO5/c1-14-6-8-24(9-7-14)12-17-18(25)4-3-16-22(26)21(29-23(16)17)11-15-2-5-19-20(10-15)28-13-27-19/h2-5,10-11,14,25H,6-9,12-13H2,1H3/b21-11-
• InChIKey: LKROBQGLHRVXSL-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265637
• PubChem CID: 1787416

CALCULATED PROPERTIES

• Acid pKa: 6.1437964
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6590302
• LogD (pH = 7.4): 2.3414304
• Log P: 2.3192117
• Molar Refractivity: 110.0274 cm^3
• Polarizability: 42.025295 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds