(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

• ChemBase ID: 210390
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)OC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C20H17NO6/c1-11-14(27-20(23)21(2)3)7-5-13-18(22)17(26-19(11)13)9-12-4-6-15-16(8-12)25-10-24-15/h4-9H,10H2,1-3H3/b17-9-
• InChIKey: LHDOZMSRDLUYKB-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164266300
• PubChem CID: 1791845

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0599968
• LogD (pH = 7.4): 3.0599968
• Log P: 3.0599968
• Molar Refractivity: 97.4569 cm^3
• Polarizability: 36.94876 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds