2-[2-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 113248
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c(=O)[nH]c2c(c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C20H16N2O4/c1-26-14-7-6-12-10-13(18(23)21-17(12)11-14)8-9-22-19(24)15-4-2-3-5-16(15)20(22)25/h2-7,10-11H,8-9H2,1H3,(H,21,23)
• InChIKey: LWRQZGYFWBEOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(7-Methoxy-2-oxo-1,2-dihydro-3-quinolinyl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD04462771
• PubChem SID: 162098024
• PubChem CID: 5122884

CALCULATED PROPERTIES

• Acid pKa: 13.324102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2785878
• LogD (pH = 7.4): 2.2785873
• Log P: 2.2785878
• Molar Refractivity: 98.5794 cm^3
• Polarizability: 35.76472 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.908

Product Information

• Purity: 95+%