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

• ChemBase ID: 230673
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1ncccc1
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2ccccn2)C(=O)c2c1cccc2
• InChI: InChI=1S/C17H14N2O3/c1-2-22-11-14-12-7-3-4-8-13(12)16(20)19(17(14)21)15-9-5-6-10-18-15/h3-11H,2H2,1H3/b14-11-
• InChIKey: SUYADTDUIGINHY-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366298
• PubChem SID: 164286583
• PubChem CID: 5679221

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4012399
• LogD (pH = 7.4): 2.4012716
• Log P: 2.4012718
• Molar Refractivity: 82.0525 cm^3
• Polarizability: 31.103924 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 2.427

Product Information

• Purity: 95%