1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one

C26H22ClN3O2 — CID 121095249

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

1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 121095249) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one
• PubChem CID: 121095249
• Molecular Formula: C26H22ClN3O2
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.14
• IUPAC Name: 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one
• SMILES: O=C(CC(c1ccccc1)c1ccccc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
• InChI: InChI=1S/C26H22ClN3O2/c27-22-13-7-12-20(14-22)25-28-26(32-29-25)21-16-30(17-21)24(31)15-23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-14,21,23H,15-17H2
• InChIKey: YRNZYSMMTWDVTN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one (CID 121095249) is 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one.

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

The canonical SMILES for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one is O=C(CC(c1ccccc1)c1ccccc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1.

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

The InChIKey is YRNZYSMMTWDVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c27-22-13-7-12-20(14-22)25-28-26(32-29-25)21-16-30(17-21)24(31)15-23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-14,21,23H,15-17H2.

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

1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 443.93 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 121095249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).