(4Z)-4-(ethoxymethylidene)-2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 230713
• Molecular Formular: C19H14F3NO3
• Molecular Mass: 361.3145696
• Monoisotopic Mass: 361.09257797
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2cccc(c2)C(F)(F)F)C(=O)c2c1cccc2
• InChI: InChI=1S/C19H14F3NO3/c1-2-26-11-16-14-8-3-4-9-15(14)17(24)23(18(16)25)13-7-5-6-12(10-13)19(20,21)22/h3-11H,2H2,1H3/b16-11-
• InChIKey: MNKBUXYWTDGDDQ-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(ethoxymethylidene)-2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: (4Z)-4-(ethoxymethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
• Synonyms: 4-Ethoxymethylene-2-(3-trifluoromethyl-phenyl)-4H-isoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD03658054
• PubChem SID: 164286623
• PubChem CID: 2339357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9023337
• LogD (pH = 7.4): 3.9023352
• Log P: 3.9023352
• Molar Refractivity: 89.8696 cm^3
• Polarizability: 33.076485 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 4.397

Product Information

• Purity: 95%