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

• ChemBase ID: 223559
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc2c1CN(CO2)CCCOC
• Canonical SMILES: COCCCN1COc2c(C1)c1O/C(=C\c3cccc(c3OC)OC)/C(=O)c1cc2
• InChI: InChI=1S/C23H25NO6/c1-26-11-5-10-24-13-17-18(29-14-24)9-8-16-21(25)20(30-23(16)17)12-15-6-4-7-19(27-2)22(15)28-3/h4,6-9,12H,5,10-11,13-14H2,1-3H3/b20-12-
• InChIKey: VCCGJFXXRBGWAE-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279469
• PubChem CID: 25282654

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6075056
• LogD (pH = 7.4): 2.622029
• Log P: 2.6222174
• Molar Refractivity: 113.728 cm^3
• Polarizability: 43.530342 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds