2-[2-(2-chloro-7-methylquinolin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 116488
• Molecular Formular: C20H15ClN2O2
• Molecular Mass: 350.7983
• Monoisotopic Mass: 350.08220541
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c(nc2c(c1)ccc(c2)C)Cl
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CCN1C(=O)c2c(C1=O)cccc2)Cl
• InChI: InChI=1S/C20H15ClN2O2/c1-12-6-7-13-11-14(18(21)22-17(13)10-12)8-9-23-19(24)15-4-2-3-5-16(15)20(23)25/h2-7,10-11H,8-9H2,1H3
• InChIKey: PSIUAVCYCJNOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloro-7-methylquinolin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(2-chloro-7-methylquinolin-3-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(2-Chloro-7-methyl-3-quinolinyl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD16653031
• PubChem SID: 162102162
• PubChem CID: 33678542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4255238
• LogD (pH = 7.4): 4.4255314
• Log P: 4.4255314
• Molar Refractivity: 98.4077 cm^3
• Polarizability: 37.703014 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.516

Product Information

• Purity: 95+%