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

• ChemBase ID: 209450
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN(Cc1ccccc1)C)O
• Canonical SMILES: CN(Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O)Cc1ccccc1
• InChI: InChI=1S/C25H21NO5/c1-26(13-16-5-3-2-4-6-16)14-19-20(27)9-8-18-24(28)23(31-25(18)19)12-17-7-10-21-22(11-17)30-15-29-21/h2-12,27H,13-15H2,1H3/b23-12-
• InChIKey: LOEXTUMFTKFTCW-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265360
• PubChem CID: 1786630

CALCULATED PROPERTIES

• Acid pKa: 6.4224477
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4903352
• LogD (pH = 7.4): 3.2599368
• Log P: 3.294514
• Molar Refractivity: 117.9494 cm^3
• Polarizability: 44.974422 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds