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

• ChemBase ID: 223532
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12O/C(=C\c3ccc(cc3)OC)/C(=O)c2ccc2c1CN(CO2)CCCOC
• Canonical SMILES: COCCCN1COc2c(C1)c1O/C(=C\c3ccc(cc3)OC)/C(=O)c1cc2
• InChI: InChI=1S/C22H23NO5/c1-25-11-3-10-23-13-18-19(27-14-23)9-8-17-21(24)20(28-22(17)18)12-15-4-6-16(26-2)7-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3/b20-12-
• InChIKey: SEBDEKIBLJQQPX-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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: 164279442
• PubChem CID: 25282648

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7651742
• LogD (pH = 7.4): 2.7797005
• Log P: 2.7798889
• Molar Refractivity: 107.2648 cm^3
• Polarizability: 40.99895 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds