2-[2-(2-chloro-7,8-dimethylquinolin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 116514
• Molecular Formular: C21H17ClN2O2
• Molecular Mass: 364.82488
• Monoisotopic Mass: 364.09785547
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c(nc2c(c(ccc2c1)C)C)Cl
• Canonical SMILES: Clc1nc2c(cc1CCN1C(=O)c3c(C1=O)cccc3)ccc(c2C)C
• InChI: InChI=1S/C21H17ClN2O2/c1-12-7-8-14-11-15(19(22)23-18(14)13(12)2)9-10-24-20(25)16-5-3-4-6-17(16)21(24)26/h3-8,11H,9-10H2,1-2H3
• InChIKey: YBRPFSCVHOPBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloro-7,8-dimethylquinolin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(2-chloro-7,8-dimethylquinolin-3-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(2-chloro-7,8-dimethylquinolin-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD11986789
• PubChem SID: 162101861
• PubChem CID: 33678615

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9389443
• LogD (pH = 7.4): 4.9389524
• Log P: 4.938953
• Molar Refractivity: 103.4489 cm^3
• Polarizability: 39.465572 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.773

Product Information

• Purity: 95+%