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

C25H13BrCl2F3NO3 — CID 86695996

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

2-[[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 86695996) has the molecular formula C25H13BrCl2F3NO3 and a molecular weight of 583.19 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 86695996
• Molecular Formula: C25H13BrCl2F3NO3
• Molecular Weight: 583.19 g/mol
• Exact Mass: 580.94
• IUPAC Name: 2-[[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C(/C=C(\c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(CN2C(=O)c3ccccc3C2=O)c(Br)c1
• InChI: InChI=1S/C25H13BrCl2F3NO3/c26-21-9-13(22(33)11-20(25(29,30)31)15-7-16(27)10-17(28)8-15)5-6-14(21)12-32-23(34)18-3-1-2-4-19(18)24(32)35/h1-11H,12H2/b20-11+
• InChIKey: UXQXZZRTSFVDIX-RGVLZGJSSA-N
• XLogP: 7.38
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.19
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]methyl]isoindole-1,3-dione (CID 86695996) is 2-[[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]methyl]isoindole-1,3-dione is O=C(/C=C(\c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(CN2C(=O)c3ccccc3C2=O)c(Br)c1.

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

The InChIKey is UXQXZZRTSFVDIX-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H13BrCl2F3NO3/c26-21-9-13(22(33)11-20(25(29,30)31)15-7-16(27)10-17(28)8-15)5-6-14(21)12-32-23(34)18-3-1-2-4-19(18)24(32)35/h1-11H,12H2/b20-11+.

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

2-[[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 583.19 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 86695996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).