(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl N,N-diethylcarbamate

• ChemBase ID: 210532
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1C)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O)CC
• InChI: InChI=1S/C24H27NO7/c1-7-25(8-2)24(27)32-17-10-9-16-21(26)18(31-22(16)14(17)3)11-15-12-19(28-4)23(30-6)20(13-15)29-5/h9-13H,7-8H2,1-6H3/b18-11-
• InChIKey: XGYFQZUBVOQLFN-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl N,N-diethylcarbamate
• IUPAC Traditional name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl N,N-diethylcarbamate

Database IDs

• PubChem SID: 164266442
• PubChem CID: 1793232

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6773653
• LogD (pH = 7.4): 3.6773653
• Log P: 3.6773653
• Molar Refractivity: 120.5768 cm^3
• Polarizability: 45.71388 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds