2-[2-(2-chloro-5,8-dimethoxyquinolin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 116487
• Molecular Formular: C21H17ClN2O4
• Molecular Mass: 396.82368
• Monoisotopic Mass: 396.08768471
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c(nc2c(c1)c(ccc2OC)OC)Cl
• Canonical SMILES: COc1ccc(c2c1cc(CCN1C(=O)c3c(C1=O)cccc3)c(n2)Cl)OC
• InChI: InChI=1S/C21H17ClN2O4/c1-27-16-7-8-17(28-2)18-15(16)11-12(19(22)23-18)9-10-24-20(25)13-5-3-4-6-14(13)21(24)26/h3-8,11H,9-10H2,1-2H3
• InChIKey: AMRWWCOJSFCHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloro-5,8-dimethoxyquinolin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(2-chloro-5,8-dimethoxyquinolin-3-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(2-Chloro-5,8-dimethoxy-3-quinolinyl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD16653030
• PubChem SID: 162101210
• PubChem CID: 33678538

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5967672
• LogD (pH = 7.4): 3.5967674
• Log P: 3.5967674
• Molar Refractivity: 106.2929 cm^3
• Polarizability: 40.996937 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.089

Product Information

• Purity: 95+%