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

• ChemBase ID: 224064
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12O/C(=C\c3ccc(cc3)OC)/C(=O)c2ccc2c1CN(CO2)CCOC
• Canonical SMILES: COCCN1COc2c(C1)c1O/C(=C\c3ccc(cc3)OC)/C(=O)c1cc2
• InChI: InChI=1S/C21H21NO5/c1-24-10-9-22-12-17-18(26-13-22)8-7-16-20(23)19(27-21(16)17)11-14-3-5-15(25-2)6-4-14/h3-8,11H,9-10,12-13H2,1-2H3/b19-11-
• InChIKey: PGFQNIHNWNYFSR-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279974
• PubChem CID: 25282498

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7161539
• LogD (pH = 7.4): 2.7198813
• Log P: 2.719929
• Molar Refractivity: 102.3994 cm^3
• Polarizability: 39.159397 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds