(4Z)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 229978
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1cc(Cl)ccc1
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2cccc(c2)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H14ClNO3/c1-2-23-11-16-14-8-3-4-9-15(14)17(21)20(18(16)22)13-7-5-6-12(19)10-13/h3-11H,2H2,1H3/b16-11-
• InChIKey: IKXRQCYRSYXSOF-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-2-(3-chlorophenyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: (4Z)-2-(3-chlorophenyl)-4-(ethoxymethylidene)isoquinoline-1,3-dione
• Synonyms: 2-(3-Chloro-phenyl)-4-ethoxymethylene-4H-isoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD03966881
• PubChem SID: 164285888
• PubChem CID: 2392303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.62853
• LogD (pH = 7.4): 3.6285315
• Log P: 3.6285315
• Molar Refractivity: 88.7007 cm^3
• Polarizability: 33.86862 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 4.017

Product Information

• Purity: 95%