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

• ChemBase ID: 219775
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2C)OCC(=O)N
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)c(C)cc(c2)OCC(=O)N
• InChI: InChI=1S/C21H21NO7/c1-11-7-13(28-10-17(22)23)9-15-18(11)19(24)16(29-15)8-12-5-6-14(25-2)21(27-4)20(12)26-3/h5-9H,10H2,1-4H3,(H2,22,23)/b16-8-
• InChIKey: DPEXELIZYMJQMI-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275685
• PubChem CID: 16409667

CALCULATED PROPERTIES

• Acid pKa: 14.827475
• 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: 40.21876 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