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

• ChemBase ID: 230670
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2ccc(cc2)OCC)C(=O)c2c1cccc2
• InChI: InChI=1S/C20H19NO4/c1-3-24-13-18-16-7-5-6-8-17(16)19(22)21(20(18)23)14-9-11-15(12-10-14)25-4-2/h5-13H,3-4H2,1-2H3/b18-13-
• InChIKey: FGPSWRYXPIUBHG-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06420021
• PubChem SID: 164286580
• PubChem CID: 2386881

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2236218
• LogD (pH = 7.4): 3.2236235
• Log P: 3.2236235
• Molar Refractivity: 95.1077 cm^3
• Polarizability: 36.35287 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.642

Product Information

• Purity: 95%