[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C26H22FN3O4 — CID 46659190

About [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 46659190) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
• PubChem CID: 46659190
• Molecular Formula: C26H22FN3O4
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.16
• IUPAC Name: [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
• SMILES: CC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)Nc1ccccc1-c1ccccc1
• InChI: InChI=1S/C26H22FN3O4/c1-17(26(32)28-22-10-6-5-9-21(22)18-7-3-2-4-8-18)33-24(31)16-15-23-29-25(30-34-23)19-11-13-20(27)14-12-19/h2-14,17H,15-16H2,1H3,(H,28,32)
• InChIKey: XSMNQFZMRSZPOJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?

The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 46659190) is [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?

The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is CC(OC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)Nc1ccccc1-c1ccccc1.

What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?

The InChIKey is XSMNQFZMRSZPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-17(26(32)28-22-10-6-5-9-21(22)18-7-3-2-4-8-18)33-24(31)16-15-23-29-25(30-34-23)19-11-13-20(27)14-12-19/h2-14,17H,15-16H2,1H3,(H,28,32).

What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?

[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 459.48 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 46659190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).