(4Z)-12-(propan-2-yl)-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: 223773
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c3CN(COc3ccc2C(=O)/C(=C/c2c(c(c(cc2)OC)OC)OC)/O1)C(C)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc1c2CN(CO1)C(C)C
• InChI: InChI=1S/C23H25NO6/c1-13(2)24-11-16-17(29-12-24)9-7-15-20(25)19(30-22(15)16)10-14-6-8-18(26-3)23(28-5)21(14)27-4/h6-10,13H,11-12H2,1-5H3/b19-10-
• InChIKey: SFAPEWDGITXWST-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-12-(propan-2-yl)-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-isopropyl-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: 164279683
• PubChem CID: 25282584

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.212992
• LogD (pH = 7.4): 3.2247925
• Log P: 3.224945
• Molar Refractivity: 113.4497 cm^3
• Polarizability: 43.515495 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds