2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione

C26H16BrCl2F3N2O2 — CID 86648071

About 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione

2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 86648071) has the molecular formula C26H16BrCl2F3N2O2 and a molecular weight of 596.23 g/mol. Its IUPAC name is 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 86648071
• Molecular Formula: C26H16BrCl2F3N2O2
• Molecular Weight: 596.23 g/mol
• Exact Mass: 593.97
• IUPAC Name: 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
• InChI: InChI=1S/C26H16BrCl2F3N2O2/c27-21-7-14(5-6-15(21)12-34-23(35)19-3-1-2-4-20(19)24(34)36)22-11-25(13-33-22,26(30,31)32)16-8-17(28)10-18(29)9-16/h1-10H,11-13H2
• InChIKey: ZDGLXGATWKSKBC-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 49.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.23
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione (CID 86648071) is 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.

What is the InChIKey of 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is ZDGLXGATWKSKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrCl2F3N2O2/c27-21-7-14(5-6-15(21)12-34-23(35)19-3-1-2-4-20(19)24(34)36)22-11-25(13-33-22,26(30,31)32)16-8-17(28)10-18(29)9-16/h1-10H,11-13H2.

What are the key properties of 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione?

2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 596.23 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 86648071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).