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

• ChemBase ID: 207851
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c1ccc(c2C)OC(=O)N(C)C
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2C)OC(=O)N(C)C
• InChI: InChI=1S/C21H21NO6/c1-12-15(28-21(24)22(2)3)9-7-14-19(23)18(27-20(12)14)11-13-6-8-16(25-4)17(10-13)26-5/h6-11H,1-5H3/b18-11-
• InChIKey: JRMUJUADDKGCRD-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263761
• PubChem CID: 1781546

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1214209
• LogD (pH = 7.4): 3.1214209
• Log P: 3.1214209
• Molar Refractivity: 104.6164 cm^3
• Polarizability: 39.50446 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds