5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C₂₂H₂₃N₃O₂ — CID 144841043

About 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 144841043) has the molecular formula C₂₂H₂₃N₃O₂ and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 144841043
• Molecular Formula: C₂₂H₂₃N₃O₂
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.18
• IUPAC Name: 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CCc1cccc(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c1CC
• InChI: InChI=1S/C22H23N3O2/c1-5-15-8-7-9-19(18(15)6-2)21-24-22(27-25-21)16-10-11-20(26-14(3)4)17(12-16)13-23/h7-12,14H,5-6H2,1-4H3
• InChIKey: CHTZIPKDBLTKAO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 71.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 144841043) is 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CCc1cccc(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c1CC.

What is the InChIKey of 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is CHTZIPKDBLTKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-5-15-8-7-9-19(18(15)6-2)21-24-22(27-25-21)16-10-11-20(26-14(3)4)17(12-16)13-23/h7-12,14H,5-6H2,1-4H3.

What are the key properties of 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 361.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 144841043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144841043 — identifiers, structure, computed properties (public domain)

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