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

• ChemBase ID: 230911
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1c(Cl)cccc1
• Canonical SMILES: CCO/C=C\1/c2ccccc2C(=O)N(C1=O)c1ccccc1Cl
• InChI: InChI=1S/C18H14ClNO3/c1-2-23-11-14-12-7-3-4-8-13(12)17(21)20(18(14)22)16-10-6-5-9-15(16)19/h3-11H,2H2,1H3/b14-11-
• InChIKey: YZDIATLXFRUMJE-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02709860
• PubChem SID: 164286821
• PubChem CID: 2325106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6285303
• LogD (pH = 7.4): 3.6285315
• Log P: 3.6285315
• Molar Refractivity: 88.7007 cm^3
• Polarizability: 33.884136 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.617

Product Information

• Purity: 95%