2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione

C25H14Cl2F5NO2 — CID 123557007

About 2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione

2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione (PubChem CID 123557007) has the molecular formula C25H14Cl2F5NO2 and a molecular weight of 526.29 g/mol. Its IUPAC name is 2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione
• PubChem CID: 123557007
• Molecular Formula: C25H14Cl2F5NO2
• Molecular Weight: 526.29 g/mol
• Exact Mass: 525.03
• IUPAC Name: 2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1F
• InChI: InChI=1S/C25H14Cl2F5NO2/c26-19-10-15(11-20(27)22(19)29)18(25(30,31)32)8-6-13-5-7-14(21(28)9-13)12-33-23(34)16-3-1-2-4-17(16)24(33)35/h1-11,18H,12H2
• InChIKey: VBWSZJLKHMSEAU-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.29
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione (CID 123557007) is 2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1F.

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

The InChIKey is VBWSZJLKHMSEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2F5NO2/c26-19-10-15(11-20(27)22(19)29)18(25(30,31)32)8-6-13-5-7-14(21(28)9-13)12-33-23(34)16-3-1-2-4-17(16)24(33)35/h1-11,18H,12H2.

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

2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione has a molecular weight of 526.29 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 123557007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).