9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-6-yl 4-methoxybenzoate

• ChemBase ID: 194462
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(OC(=O)c1ccc(cc1)OC)c3
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C22H19NO5/c1-12-11-22(2,3)23-18-16(12)9-15(10-17(18)19(24)20(23)25)28-21(26)13-5-7-14(27-4)8-6-13/h5-11H,1-4H3
• InChIKey: MCDZJWXLFWUNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl 4-methoxybenzoate
• IUPAC Traditional name: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164250372
• PubChem CID: 1567516

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.677063
• LogD (pH = 7.4): 3.677063
• Log P: 3.677063
• Molar Refractivity: 104.0692 cm^3
• Polarizability: 39.355732 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds