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

• ChemBase ID: 199455
• Molecular Formular: C21H21NO7
• Molecular Mass: 399.39394
• Monoisotopic Mass: 399.13180202
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)N(C)C)cc(c1OC)OC
• InChI: InChI=1S/C21H21NO7/c1-22(2)21(24)28-13-6-7-14-15(11-13)29-16(19(14)23)8-12-9-17(25-3)20(27-5)18(10-12)26-4/h6-11H,1-5H3/b16-8-
• InChIKey: NCLCARHFJCEOBR-PXNMLYILSA-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-dimethylcarbamate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164255365
• PubChem CID: 1755469

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.450328
• LogD (pH = 7.4): 2.450328
• Log P: 2.450328
• Molar Refractivity: 106.0384 cm^3
• Polarizability: 40.284477 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