ethyl 4-[(4Z)-4-(ethoxymethylidene)-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate

• ChemBase ID: 230669
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2ccc(cc2)C(=O)OCC)C(=O)c2c1cccc2
• InChI: InChI=1S/C21H19NO5/c1-3-26-13-18-16-7-5-6-8-17(16)19(23)22(20(18)24)15-11-9-14(10-12-15)21(25)27-4-2/h5-13H,3-4H2,1-2H3/b18-13-
• InChIKey: GOARREVXSRQKRY-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4Z)-4-(ethoxymethylidene)-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate
• IUPAC Traditional name: ethyl 4-[(4Z)-4-(ethoxymethylidene)-1,3-dioxoisoquinolin-2-yl]benzoate
• Synonyms: 4-(4-Ethoxymethylene-1,3-dioxo-3,4-dihydro-1H-isoquinolin-2-yl)-benzoic acid ethyl ester

Database IDs

• MDL Number: MFCD03656261
• PubChem SID: 164286579
• PubChem CID: 2386884

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3847704
• LogD (pH = 7.4): 3.3847716
• Log P: 3.3847718
• Molar Refractivity: 100.6698 cm^3
• Polarizability: 38.26655 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.032

Product Information

• Purity: 95%