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

• ChemBase ID: 198786
• Molecular Formular: C23H25NO7
• Molecular Mass: 427.4471
• Monoisotopic Mass: 427.16310215
• SMILES: C\1(=C\c2cc(c(c(c2)OC)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)c(c(c1)OC)OC)/C2=O)CC
• InChI: InChI=1S/C23H25NO7/c1-6-24(7-2)23(26)30-15-8-9-16-17(13-15)31-18(21(16)25)10-14-11-19(27-3)22(29-5)20(12-14)28-4/h8-13H,6-7H2,1-5H3/b18-10-
• InChIKey: YREKDVZOEQSQTJ-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254696
• PubChem CID: 1753512

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.163944
• LogD (pH = 7.4): 3.163944
• Log P: 3.163944
• Molar Refractivity: 115.5356 cm^3
• Polarizability: 43.951687 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