2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione

C21H17Cl2N3O3 — CID 19326552

About 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione

2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione (PubChem CID 19326552) has the molecular formula C21H17Cl2N3O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione
• PubChem CID: 19326552
• Molecular Formula: C21H17Cl2N3O3
• Molecular Weight: 430.29 g/mol
• Exact Mass: 429.06
• IUPAC Name: 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccc(Cl)cc2Cl)no1
• InChI: InChI=1S/C21H17Cl2N3O3/c22-13-9-10-16(17(23)12-13)19-24-18(29-25-19)8-2-1-5-11-26-20(27)14-6-3-4-7-15(14)21(26)28/h3-4,6-7,9-10,12H,1-2,5,8,11H2
• InChIKey: BFNONEMXQBFYJE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 76.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.29
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione?

The IUPAC name of 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione (CID 19326552) is 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione?

The canonical SMILES for 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccc(Cl)cc2Cl)no1.

What is the InChIKey of 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione?

The InChIKey is BFNONEMXQBFYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3/c22-13-9-10-16(17(23)12-13)19-24-18(29-25-19)8-2-1-5-11-26-20(27)14-6-3-4-7-15(14)21(26)28/h3-4,6-7,9-10,12H,1-2,5,8,11H2.

What are the key properties of 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione?

2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione has a molecular weight of 430.29 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 19326552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).