5-(4-aminophenoxy)-2-(4-methylphenyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 252488
• Molecular Formular: C21H16N2O3
• Molecular Mass: 344.36334
• Monoisotopic Mass: 344.11609238
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)Oc1ccc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)c2c(C1=O)ccc(c2)Oc1ccc(cc1)N
• InChI: InChI=1S/C21H16N2O3/c1-13-2-6-15(7-3-13)23-20(24)18-11-10-17(12-19(18)21(23)25)26-16-8-4-14(22)5-9-16/h2-12H,22H2,1H3
• InChIKey: LGNHBCQKXYJIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminophenoxy)-2-(4-methylphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-(4-aminophenoxy)-2-(4-methylphenyl)isoindole-1,3-dione
• Synonyms: 5-(4-aminophenoxy)-2-(4-methylphenyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD00371659
• PubChem SID: 164308398
• PubChem CID: 787240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7435539
• LogD (pH = 7.4): 3.7596312
• Log P: 3.7598403
• Molar Refractivity: 99.9715 cm^3
• Polarizability: 37.318573 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.763

Product Information

• Purity: 95%