2-[1-(diphenylmethyl)azetidin-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 59300
• Molecular Formular: C24H20N2O2
• Molecular Mass: 368.4278
• Monoisotopic Mass: 368.15247789
• SMILES: C1N(CC1N1C(=O)c2c(C1=O)cccc2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1N(C2CN(C2)C(c2ccccc2)c2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C24H20N2O2/c27-23-20-13-7-8-14-21(20)24(28)26(23)19-15-25(16-19)22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,19,22H,15-16H2
• InChIKey: LZAIRBJNYURIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(diphenylmethyl)azetidin-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[1-(diphenylmethyl)azetidin-3-yl]isoindole-1,3-dione
• Synonyms: 2-[1-(Diphenylmethyl)azetidin-3-yl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD18064615
• PubChem SID: 162064063
• PubChem CID: 13491917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2245502
• LogD (pH = 7.4): 4.272208
• Log P: 4.332699
• Molar Refractivity: 108.8272 cm^3
• Polarizability: 41.482136 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false