(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-11-(2-methoxyethyl)-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

• ChemBase ID: 220600
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(O/C(=C/c3cc(c(cc3)OC)OC)/C1=O)c(c1c(c2)CN(CO1)CCOC)C
• Canonical SMILES: COCCN1COc2c(C1)cc1c(c2C)O/C(=C/c2ccc(c(c2)OC)OC)/C1=O
• InChI: InChI=1S/C23H25NO6/c1-14-22-16(12-24(13-29-22)7-8-26-2)11-17-21(25)20(30-23(14)17)10-15-5-6-18(27-3)19(9-15)28-4/h5-6,9-11H,7-8,12-13H2,1-4H3/b20-10+
• InChIKey: JGBAIEUYTQJHLX-KEBDBYFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-11-(2-methoxyethyl)-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• IUPAC Traditional name: (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-11-(2-methoxyethyl)-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one

Database IDs

• PubChem SID: 164276510
• PubChem CID: 42506599

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0683172
• LogD (pH = 7.4): 3.0755856
• Log P: 3.075679
• Molar Refractivity: 113.9038 cm^3
• Polarizability: 43.454205 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds