1-[2,6-bis(propan-2-yl)phenyl]-3,4-dichloro-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 85567
• Molecular Formular: C16H17Cl2NO2
• Molecular Mass: 326.21768
• Monoisotopic Mass: 325.06363415
• SMILES: N1(c2c(cccc2C(C)C)C(C)C)C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: CC(c1cccc(c1N1C(=O)C(=C(C1=O)Cl)Cl)C(C)C)C
• InChI: InChI=1S/C16H17Cl2NO2/c1-8(2)10-6-5-7-11(9(3)4)14(10)19-15(20)12(17)13(18)16(19)21/h5-9H,1-4H3
• InChIKey: XXWBDWNQAPHDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,6-bis(propan-2-yl)phenyl]-3,4-dichloro-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-(2,6-diisopropylphenyl)pyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-(2,6-diisopropylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00111308
• PubChem SID: 162072683
• PubChem CID: 2795442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.513654
• LogD (pH = 7.4): 4.5136547
• Log P: 4.5136547
• Molar Refractivity: 85.9899 cm^3
• Polarizability: 32.606693 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true