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

C26H15Cl2F6NO2 — CID 89308689

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

2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 89308689) has the molecular formula C26H15Cl2F6NO2 and a molecular weight of 558.31 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 89308689
• Molecular Formula: C26H15Cl2F6NO2
• Molecular Weight: 558.31 g/mol
• Exact Mass: 557.04
• IUPAC Name: 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C26H15Cl2F6NO2/c27-17-10-16(11-18(28)12-17)21(25(29,30)31)8-6-14-5-7-15(22(9-14)26(32,33)34)13-35-23(36)19-3-1-2-4-20(19)24(35)37/h1-12,21H,13H2/b8-6+
• InChIKey: ICMGHVOROKCHET-SOFGYWHQSA-N
• XLogP: 8.17
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.31
LogP ≤ 5	8.17
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-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (CID 89308689) is 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is ICMGHVOROKCHET-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H15Cl2F6NO2/c27-17-10-16(11-18(28)12-17)21(25(29,30)31)8-6-14-5-7-15(22(9-14)26(32,33)34)13-35-23(36)19-3-1-2-4-20(19)24(35)37/h1-12,21H,13H2/b8-6+.

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

2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 558.31 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 89308689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).