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

• ChemBase ID: 229979
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1ccc(cc1)C
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2ccc(cc2)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C19H17NO3/c1-3-23-12-17-15-6-4-5-7-16(15)18(21)20(19(17)22)14-10-8-13(2)9-11-14/h4-12H,3H2,1-2H3/b17-12-
• InChIKey: TVUWMRNEJNELGL-ATVHPVEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(ethoxymethylidene)-2-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: (4Z)-4-(ethoxymethylidene)-2-(4-methylphenyl)isoquinoline-1,3-dione
• Synonyms: 4-Ethoxymethylene-2-p-tolyl-4H-isoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD01115833
• PubChem SID: 164285889
• PubChem CID: 1733081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5379066
• LogD (pH = 7.4): 3.537908
• Log P: 3.537908
• Molar Refractivity: 88.9371 cm^3
• Polarizability: 33.757977 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.523

Product Information

• Purity: 95%