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

• ChemBase ID: 208806
• Molecular Formular: C18H13NO6
• Molecular Mass: 339.29892
• Monoisotopic Mass: 339.07428714
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OCC(=O)N)cc2
• Canonical SMILES: NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C18H13NO6/c19-17(20)8-22-11-2-3-12-14(7-11)25-16(18(12)21)6-10-1-4-13-15(5-10)24-9-23-13/h1-7H,8-9H2,(H2,19,20)/b16-6-
• InChIKey: SNEYFWTWSCBEME-SOFYXZRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264716
• PubChem CID: 1785341

CALCULATED PROPERTIES

• Acid pKa: 14.696679
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3388772
• LogD (pH = 7.4): 1.3388772
• Log P: 1.3388772
• Molar Refractivity: 87.1832 cm^3
• Polarizability: 33.36272 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