(5Z)-11-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

• ChemBase ID: 220611
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12c(O/C(=C\c3ccc(cc3)OC)/C1=O)c(c1c(c2)CN(CO1)CCOC)C
• Canonical SMILES: COCCN1COc2c(C1)cc1c(c2C)O/C(=C\c2ccc(cc2)OC)/C1=O
• InChI: InChI=1S/C22H23NO5/c1-14-21-16(12-23(13-27-21)8-9-25-2)11-18-20(24)19(28-22(14)18)10-15-4-6-17(26-3)7-5-15/h4-7,10-11H,8-9,12-13H2,1-3H3/b19-10-
• InChIKey: GDEZMNLIKORPKB-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-11-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• IUPAC Traditional name: (5Z)-11-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one

Database IDs

• PubChem SID: 164276521
• PubChem CID: 42506612

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2259884
• LogD (pH = 7.4): 3.233257
• Log P: 3.2333505
• Molar Refractivity: 107.4406 cm^3
• Polarizability: 40.924454 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