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

• ChemBase ID: 209233
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN(C)C)O
• Canonical SMILES: CN(Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O)C
• InChI: InChI=1S/C19H17NO5/c1-20(2)9-13-14(21)5-4-12-18(22)17(25-19(12)13)8-11-3-6-15-16(7-11)24-10-23-15/h3-8,21H,9-10H2,1-2H3/b17-8-
• InChIKey: IIJIMZPTGXYAEX-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265143
• PubChem CID: 1785975

CALCULATED PROPERTIES

• Acid pKa: 6.42969
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7274233
• LogD (pH = 7.4): 1.5154364
• Log P: 1.5417887
• Molar Refractivity: 93.3368 cm^3
• Polarizability: 35.3952 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