2-{[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase ID: 219445
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2C)OCC(=O)N
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)c(C)cc(c3)OCC(=O)N)cc(c1OC)OC
• InChI: InChI=1S/C21H21NO7/c1-11-5-13(28-10-18(22)23)9-14-19(11)20(24)15(29-14)6-12-7-16(25-2)21(27-4)17(8-12)26-3/h5-9H,10H2,1-4H3,(H2,22,23)/b15-6-
• InChIKey: MDULKWGLZFXNCM-UUASQNMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide
• IUPAC Traditional name: 2-{[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetamide

Database IDs

• PubChem SID: 164275355
• PubChem CID: 16409350

CALCULATED PROPERTIES

• Acid pKa: 14.850205
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7560513
• LogD (pH = 7.4): 1.7560513
• Log P: 1.7560513
• Molar Refractivity: 105.8471 cm^3
• Polarizability: 40.217316 Å^3
• Polar Surface Area: 106.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds