ethyl 2-cyano-2-[(3Z)-6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-3-ylidene]acetate

• ChemBase ID: 60675
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: N12C(=O)/C(=C(\C(=O)OCC)/C#N)/c3c1c(C(=CC2(C)C)C)cc(c3)OC
• Canonical SMILES: CCOC(=O)/C(=C/1\C(=O)N2c3c1cc(OC)cc3C(=CC2(C)C)C)/C#N
• InChI: InChI=1S/C20H20N2O4/c1-6-26-19(24)15(10-21)16-14-8-12(25-5)7-13-11(2)9-20(3,4)22(17(13)14)18(16)23/h7-9H,6H2,1-5H3/b16-15-
• InChIKey: YPOTWQRBIRYNKI-NXVVXOECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-[(3Z)-6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-3-ylidene]acetate
• IUPAC Traditional name: ethyl 2-cyano-2-[(3Z)-6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-3-ylidene]acetate
• Synonyms: Ethyl (2Z)-cyano(8-methoxy-4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)acetate

Database IDs

• MDL Number: MFCD04226351
• PubChem SID: 162026416
• PubChem CID: 1506118

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7002075
• LogD (pH = 7.4): 2.7002075
• Log P: 2.7002075
• Molar Refractivity: 97.641 cm^3
• Polarizability: 36.798855 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false