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

• ChemBase ID: 209974
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN1CC(CCC1)C)O
• Canonical SMILES: CC1CCCN(C1)Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C23H23NO5/c1-14-3-2-8-24(11-14)12-17-18(25)6-5-16-22(26)21(29-23(16)17)10-15-4-7-19-20(9-15)28-13-27-19/h4-7,9-10,14,25H,2-3,8,11-13H2,1H3/b21-10-
• InChIKey: UKJAQMZQDMSSSC-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265884
• PubChem CID: 6216787

CALCULATED PROPERTIES

• Acid pKa: 6.1360383
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7186301
• LogD (pH = 7.4): 2.3989797
• Log P: 2.3746424
• Molar Refractivity: 109.9504 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