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

• ChemBase ID: 231261
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1ccc(cc1)C(C)C
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2ccc(cc2)C(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C21H21NO3/c1-4-25-13-19-17-7-5-6-8-18(17)20(23)22(21(19)24)16-11-9-15(10-12-16)14(2)3/h5-14H,4H2,1-3H3/b19-13-
• InChIKey: AGWYUPVCBZBQMG-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03972115
• PubChem SID: 164287171
• PubChem CID: 2410996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2694945
• LogD (pH = 7.4): 4.269496
• Log P: 4.269496
• Molar Refractivity: 98.0867 cm^3
• Polarizability: 37.442017 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.451

Product Information

• Purity: 95%