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

• ChemBase ID: 209902
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)N(C)C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OC(=O)N(C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H23NO7/c1-12-15(30-22(25)23(2)3)8-7-14-19(24)16(29-20(12)14)9-13-10-17(26-4)21(28-6)18(11-13)27-5/h7-11H,1-6H3/b16-9-
• InChIKey: OUXPUMKCKDDYRP-SXGWCWSVSA-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-dimethylcarbamate
• IUPAC Traditional name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164265812
• PubChem CID: 1788663

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9637494
• LogD (pH = 7.4): 2.9637494
• Log P: 2.9637494
• Molar Refractivity: 111.0796 cm^3
• Polarizability: 42.045265 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds