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

C27H18ClF6NO2 — CID 134217765

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

2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 134217765) has the molecular formula C27H18ClF6NO2 and a molecular weight of 537.89 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 134217765
• Molecular Formula: C27H18ClF6NO2
• Molecular Weight: 537.89 g/mol
• Exact Mass: 537.09
• IUPAC Name: 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
• SMILES: Cc1cc(Cl)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)c(C(F)(F)F)c2)C(F)(F)F)c1
• InChI: InChI=1S/C27H18ClF6NO2/c1-15-10-18(13-19(28)11-15)22(26(29,30)31)9-7-16-6-8-17(23(12-16)27(32,33)34)14-35-24(36)20-4-2-3-5-21(20)25(35)37/h2-13,22H,14H2,1H3/b9-7+
• InChIKey: KCIDYNWTPMCRMT-VQHVLOKHSA-N
• XLogP: 7.82
• 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	537.89
LogP ≤ 5	7.82
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-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (CID 134217765) is 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-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-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is Cc1cc(Cl)cc(C(/C=C/c2ccc(CN3C(=O)c4ccccc4C3=O)c(C(F)(F)F)c2)C(F)(F)F)c1.

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

The InChIKey is KCIDYNWTPMCRMT-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H18ClF6NO2/c1-15-10-18(13-19(28)11-15)22(26(29,30)31)9-7-16-6-8-17(23(12-16)27(32,33)34)14-35-24(36)20-4-2-3-5-21(20)25(35)37/h2-13,22H,14H2,1H3/b9-7+.

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

2-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 537.89 g/mol, XLogP of 7.82, 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-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 134217765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).