(4Z)-2-(5-chloropyridin-2-yl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 230666
• Molecular Formular: C17H13ClN2O3
• Molecular Mass: 328.74972
• Monoisotopic Mass: 328.06146997
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1ncc(cc1)Cl
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2ccc(cn2)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C17H13ClN2O3/c1-2-23-10-14-12-5-3-4-6-13(12)16(21)20(17(14)22)15-8-7-11(18)9-19-15/h3-10H,2H2,1H3/b14-10-
• InChIKey: ZCCFSTBCKQVDKX-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-2-(5-chloropyridin-2-yl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: (4Z)-2-(5-chloropyridin-2-yl)-4-(ethoxymethylidene)isoquinoline-1,3-dione
• Synonyms: 2-(5-Chloro-pyridin-2-yl)-4-ethoxymethylene-4H-isoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD03656265
• PubChem SID: 164286576
• PubChem CID: 2386896

CALCULATED PROPERTIES

• Polarizability: 33.01217 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0053158
• LogD (pH = 7.4): 3.0053165
• Log P: 3.0053165
• Molar Refractivity: 86.8573 cm^3

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 3.264

Product Information

• Purity: 95%