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

• ChemBase ID: 116589
• Molecular Formular: C20H15ClN2O3
• Molecular Mass: 366.7977
• Monoisotopic Mass: 366.07712003
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c(nc2c(c1)ccc(c2)OC)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CCN1C(=O)c2c(C1=O)cccc2)Cl
• InChI: InChI=1S/C20H15ClN2O3/c1-26-14-7-6-12-10-13(18(21)22-17(12)11-14)8-9-23-19(24)15-4-2-3-5-16(15)20(23)25/h2-7,10-11H,8-9H2,1H3
• InChIKey: HSVLGBIKPHJYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653054
• PubChem SID: 162101676
• PubChem CID: 33678752

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7544312
• LogD (pH = 7.4): 3.7544386
• Log P: 3.7544386
• Molar Refractivity: 99.8297 cm^3
• Polarizability: 38.460335 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.174

Product Information

• Purity: 95+%