2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase ID: 210942
• Molecular Formular: C19H15NO6
• Molecular Mass: 353.3255
• Monoisotopic Mass: 353.08993721
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)OCC(=O)N
• Canonical SMILES: NC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C19H15NO6/c1-10-13(23-8-17(20)21)5-3-12-18(22)16(26-19(10)12)7-11-2-4-14-15(6-11)25-9-24-14/h2-7H,8-9H2,1H3,(H2,20,21)/b16-7-
• InChIKey: KTEATYUDZRIGPZ-APSNUPSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide
• IUPAC Traditional name: 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy}acetamide

Database IDs

• PubChem SID: 164266852
• PubChem CID: 1794653

CALCULATED PROPERTIES

• Acid pKa: 14.865479
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8522986
• LogD (pH = 7.4): 1.8522986
• Log P: 1.8522986
• Molar Refractivity: 92.2244 cm^3
• Polarizability: 35.122044 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds