(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 208339
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN1CCCC1)O
• Canonical SMILES: O=C1/C(=C/c2ccc3c(c2)OCO3)/Oc2c1ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C21H19NO5/c23-16-5-4-14-20(24)19(10-13-3-6-17-18(9-13)26-12-25-17)27-21(14)15(16)11-22-7-1-2-8-22/h3-6,9-10,23H,1-2,7-8,11-12H2/b19-10-
• InChIKey: MQKLZTCFRTVGCC-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164264249
• PubChem CID: 1783547

CALCULATED PROPERTIES

• Acid pKa: 6.4745555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7778152
• LogD (pH = 7.4): 1.6910671
• Log P: 1.6533996
• Molar Refractivity: 100.8778 cm^3
• Polarizability: 38.347878 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