(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-diethylcarbamate

• ChemBase ID: 201674
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)N(CC)CC)cc2
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)/C2=O)CC
• InChI: InChI=1S/C22H23NO6/c1-5-23(6-2)22(25)28-16-7-9-17-19(13-16)29-20(21(17)24)12-14-11-15(26-3)8-10-18(14)27-4/h7-13H,5-6H2,1-4H3/b20-12-
• InChIKey: DMVSIKDHZFKXBE-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257584
• PubChem CID: 1761334

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3216152
• LogD (pH = 7.4): 3.3216152
• Log P: 3.3216152
• Molar Refractivity: 109.0724 cm^3
• Polarizability: 41.41317 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds