2-[2-(2-chloro-6,7-dimethoxyquinolin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 116486
• Molecular Formular: C21H17ClN2O4
• Molecular Mass: 396.82368
• Monoisotopic Mass: 396.08768471
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c(nc2c(c1)cc(c(c2)OC)OC)Cl
• Canonical SMILES: COc1cc2cc(CCN3C(=O)c4c(C3=O)cccc4)c(nc2cc1OC)Cl
• InChI: InChI=1S/C21H17ClN2O4/c1-27-17-10-13-9-12(19(22)23-16(13)11-18(17)28-2)7-8-24-20(25)14-5-3-4-6-15(14)21(24)26/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: GTZICGUCZASSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloro-6,7-dimethoxyquinolin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(2-chloro-6,7-dimethoxyquinolin-3-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(2-chloro-6,7-dimethoxyquinolin-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD11986786
• PubChem SID: 162102318
• PubChem CID: 33678535

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5967553
• LogD (pH = 7.4): 3.5967672
• Log P: 3.5967674
• Molar Refractivity: 106.2929 cm^3
• Polarizability: 40.986553 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.91674

Product Information

• Purity: 95+%