2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase ID: 210095
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c1ccc(c2C)OCC(=O)N
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2C)OCC(=O)N
• InChI: InChI=1S/C20H19NO6/c1-11-14(26-10-18(21)22)7-5-13-19(23)17(27-20(11)13)9-12-4-6-15(24-2)16(8-12)25-3/h4-9H,10H2,1-3H3,(H2,21,22)/b17-9-
• InChIKey: MXDAGQODCHFXOK-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide
• IUPAC Traditional name: 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy}acetamide

Database IDs

• PubChem SID: 164266005
• PubChem CID: 1789835

CALCULATED PROPERTIES

• Acid pKa: 14.869219
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9137226
• LogD (pH = 7.4): 1.9137226
• Log P: 1.9137226
• Molar Refractivity: 99.3839 cm^3
• Polarizability: 37.675392 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