(3E)-3-[(4-ethoxyphenyl)imino]-5,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-2-one

• ChemBase ID: 194264
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N12C(=O)/C(=N/c3ccc(cc3)OCC)/c3c1c(C(=CC2(C)C)C)ccc3C
• Canonical SMILES: CCOc1ccc(cc1)/N=C\1/C(=O)N2c3c1c(C)ccc3C(=CC2(C)C)C
• InChI: InChI=1S/C23H24N2O2/c1-6-27-17-10-8-16(9-11-17)24-20-19-14(2)7-12-18-15(3)13-23(4,5)25(21(18)19)22(20)26/h7-13H,6H2,1-5H3/b24-20+
• InChIKey: MQXAYEFMEPNHMI-HIXSDJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(4-ethoxyphenyl)imino]-5,9,11,11-tetramethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-2-one
• IUPAC Traditional name: (3E)-3-[(4-ethoxyphenyl)imino]-5,9,11,11-tetramethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-2-one

Database IDs

• PubChem SID: 164250174
• PubChem CID: 1427245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0476155
• LogD (pH = 7.4): 5.0476155
• Log P: 5.0476155
• Molar Refractivity: 110.8017 cm^3
• Polarizability: 41.04432 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds