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

• ChemBase ID: 230672
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1cc(c(cc1)C)C
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2ccc(c(c2)C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C20H19NO3/c1-4-24-12-18-16-7-5-6-8-17(16)19(22)21(20(18)23)15-10-9-13(2)14(3)11-15/h5-12H,4H2,1-3H3/b18-12-
• InChIKey: UGFUJFDKZLACMS-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03651823
• PubChem SID: 164286582
• PubChem CID: 2366512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.051328
• LogD (pH = 7.4): 4.0513296
• Log P: 4.0513296
• Molar Refractivity: 93.9783 cm^3
• Polarizability: 35.52281 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.972

Product Information

• Purity: 95%