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

• ChemBase ID: 229211
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: N1(C(=O)c2c(CC1=O)cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)Cc2c(C1=O)cccc2
• InChI: InChI=1S/C17H15NO3/c1-2-21-14-9-7-13(8-10-14)18-16(19)11-12-5-3-4-6-15(12)17(18)20/h3-10H,2,11H2,1H3
• InChIKey: WOGLDUQNMIXJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00629794
• PubChem SID: 164285121
• PubChem CID: 3823453

CALCULATED PROPERTIES

• Acid pKa: 12.820915
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7543595
• LogD (pH = 7.4): 2.754358
• Log P: 2.7543597
• Molar Refractivity: 79.2523 cm^3
• Polarizability: 30.30895 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%