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

• ChemBase ID: 223754
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c2ccc2c1CN(CO2)CCOC
• Canonical SMILES: COCCN1COc2c(C1)c1O/C(=C\c3ccc(c(c3)OC)OC)/C(=O)c1cc2
• InChI: InChI=1S/C22H23NO6/c1-25-9-8-23-12-16-17(28-13-23)7-5-15-21(24)20(29-22(15)16)11-14-4-6-18(26-2)19(10-14)27-3/h4-7,10-11H,8-9,12-13H2,1-3H3/b20-11-
• InChIKey: HZMNGKWJUGTDIL-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279664
• PubChem CID: 25282492

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5584826
• LogD (pH = 7.4): 2.56221
• Log P: 2.5622578
• Molar Refractivity: 108.8626 cm^3
• Polarizability: 41.69046 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