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

• ChemBase ID: 220712
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12c(O/C(=C/c3cc(c(cc3)OC)OC)/C1=O)c(c1c(c2)CN(CO1)C(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/Oc2c(C1=O)cc1c(c2C)OCN(C1)C(C)C
• InChI: InChI=1S/C23H25NO5/c1-13(2)24-11-16-10-17-21(25)20(29-23(17)14(3)22(16)28-12-24)9-15-6-7-18(26-4)19(8-15)27-5/h6-10,13H,11-12H2,1-5H3/b20-9+
• InChIKey: OUFFPOHKIMXTHO-AWQFTUOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-11-(propan-2-yl)-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-isopropyl-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: 164276622
• PubChem CID: 42506731

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8732765
• LogD (pH = 7.4): 3.8957436
• Log P: 3.8960376
• Molar Refractivity: 112.0277 cm^3
• Polarizability: 42.749775 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds