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

• ChemBase ID: 200255
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N)OC
• InChI: InChI=1S/C19H17NO6/c1-23-12-4-6-15(24-2)11(7-12)8-17-19(22)14-5-3-13(9-16(14)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H2,20,21)/b17-8-
• InChIKey: BHBLRUVTCZUINC-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256165
• PubChem CID: 5573019

CALCULATED PROPERTIES

• Acid pKa: 14.646607
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4003012
• LogD (pH = 7.4): 1.4003012
• Log P: 1.4003012
• Molar Refractivity: 94.3427 cm^3
• Polarizability: 35.913937 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds