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

• ChemBase ID: 221081
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: c12c(O/C(=C\c3c(OC)cccc3)/C1=O)c(c1c(c2)CN(C2CC2)CO1)C
• Canonical SMILES: COc1ccccc1/C=C/1\Oc2c(C1=O)cc1c(c2C)OCN(C1)C1CC1
• InChI: InChI=1S/C22H21NO4/c1-13-21-15(11-23(12-26-21)16-7-8-16)9-17-20(24)19(27-22(13)17)10-14-5-3-4-6-18(14)25-2/h3-6,9-10,16H,7-8,11-12H2,1-2H3/b19-10-
• InChIKey: YHKUWIZGZPXLDL-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-11-cyclopropyl-5-[(2-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-cyclopropyl-5-[(2-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: 164276991
• PubChem CID: 42507203

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7380834
• LogD (pH = 7.4): 3.7457912
• Log P: 3.7458904
• Molar Refractivity: 103.6083 cm^3
• Polarizability: 39.501778 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds