(4Z)-12-(2-methoxyethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-5-one

• ChemBase ID: 224008
• Molecular Formular: C23H25NO7
• Molecular Mass: 427.4471
• Monoisotopic Mass: 427.16310215
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc2c1CN(CO2)CCOC
• Canonical SMILES: COCCN1COc2c(C1)c1O/C(=C\c3ccc(c(c3OC)OC)OC)/C(=O)c1cc2
• InChI: InChI=1S/C23H25NO7/c1-26-10-9-24-12-16-17(30-13-24)8-6-15-20(25)19(31-22(15)16)11-14-5-7-18(27-2)23(29-4)21(14)28-3/h5-8,11H,9-10,12-13H2,1-4H3/b19-11-
• InChIKey: JHHUFHHHHBRKHK-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-12-(2-methoxyethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one
• IUPAC Traditional name: (4Z)-12-(2-methoxyethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one

Database IDs

• PubChem SID: 164279918
• PubChem CID: 25282502

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.400812
• LogD (pH = 7.4): 2.4045389
• Log P: 2.4045866
• Molar Refractivity: 115.3258 cm^3
• Polarizability: 44.22836 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds