3,4-dichloro-1-[(4-methoxyphenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 83927
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: N1(C(=O)C(=C(C1=O)Cl)Cl)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)C(=C(C1=O)Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-18-8-4-2-7(3-5-8)6-15-11(16)9(13)10(14)12(15)17/h2-5H,6H2,1H3
• InChIKey: MDKIXYCXEUCFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-[(4-methoxyphenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-(4-methoxybenzyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD01935576
• PubChem SID: 162071043
• PubChem CID: 2781133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9324796
• LogD (pH = 7.4): 1.9324796
• Log P: 1.9324796
• Molar Refractivity: 68.9065 cm^3
• Polarizability: 26.181002 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true