2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 33111
• Molecular Formular: C17H10Cl2N2O3
• Molecular Mass: 361.1789
• Monoisotopic Mass: 360.00684755
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1nc2c(o1)c(cc(c2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nc(o2)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H10Cl2N2O3/c18-9-7-12(19)15-13(8-9)20-14(24-15)5-6-21-16(22)10-3-1-2-4-11(10)17(21)23/h1-4,7-8H,5-6H2
• InChIKey: REHOBHVQSJDHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(5,7-dichloro-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(5,7-Dichloro-1,3-benzoxazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD11696370
• PubChem SID: 160996418
• PubChem CID: 25219066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.50646
• LogD (pH = 7.4): 3.5064604
• Log P: 3.5064604
• Molar Refractivity: 89.1252 cm^3
• Polarizability: 34.741535 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