1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one

C22H22ClN3O2 — CID 42765295

About 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one (PubChem CID 42765295) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one
• PubChem CID: 42765295
• Molecular Formula: C22H22ClN3O2
• Molecular Weight: 395.89 g/mol
• Exact Mass: 395.14
• IUPAC Name: 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one
• SMILES: CCC(C(=O)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1)c1ccccc1
• InChI: InChI=1S/C22H22ClN3O2/c1-2-18(15-7-4-3-5-8-15)22(27)26-14-6-9-19(26)21-24-20(25-28-21)16-10-12-17(23)13-11-16/h3-5,7-8,10-13,18-19H,2,6,9,14H2,1H3
• InChIKey: PPPUEHNZPYUCLF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.89
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one?

The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one (CID 42765295) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one.

What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one?

The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCCC1c1nc(-c2ccc(Cl)cc2)no1)c1ccccc1.

What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one?

The InChIKey is PPPUEHNZPYUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-2-18(15-7-4-3-5-8-15)22(27)26-14-6-9-19(26)21-24-20(25-28-21)16-10-12-17(23)13-11-16/h3-5,7-8,10-13,18-19H,2,6,9,14H2,1H3.

What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one?

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 395.89 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 42765295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).