2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione

C25H15BrCl2F3NO2 — CID 123192665

About 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione

2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 123192665) has the molecular formula C25H15BrCl2F3NO2 and a molecular weight of 569.20 g/mol. Its IUPAC name is 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 123192665
• Molecular Formula: C25H15BrCl2F3NO2
• Molecular Weight: 569.20 g/mol
• Exact Mass: 566.96
• IUPAC Name: 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C25H15BrCl2F3NO2/c26-22-9-14(6-8-21(25(29,30)31)16-10-17(27)12-18(28)11-16)5-7-15(22)13-32-23(33)19-3-1-2-4-20(19)24(32)34/h1-12,21H,13H2
• InChIKey: COAYYGTZRPADGX-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.20
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione (CID 123192665) is 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br.

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

The InChIKey is COAYYGTZRPADGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrCl2F3NO2/c26-22-9-14(6-8-21(25(29,30)31)16-10-17(27)12-18(28)11-16)5-7-15(22)13-32-23(33)19-3-1-2-4-20(19)24(32)34/h1-12,21H,13H2.

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

2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 569.20 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 123192665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).