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

• ChemBase ID: 60427
• Molecular Formular: C17H11ClN2O3
• Molecular Mass: 326.73384
• Monoisotopic Mass: 326.0458199
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1nc2c(o1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H11ClN2O3/c18-10-5-6-14-13(9-10)19-15(23-14)7-8-20-16(21)11-3-1-2-4-12(11)17(20)22/h1-6,9H,7-8H2
• InChIKey: DFOYRDQYLAOQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103384
• PubChem SID: 162026168
• PubChem CID: 56760737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9024153
• LogD (pH = 7.4): 2.9024158
• Log P: 2.9024158
• Molar Refractivity: 84.3204 cm^3
• Polarizability: 32.792065 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false