(4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

C24H27N3O3 — CID 7289199

About (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

(4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 7289199) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 7289199
• Molecular Formula: C24H27N3O3
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.21
• IUPAC Name: (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
• SMILES: CCCCOc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1
• InChI: InChI=1S/C24H27N3O3/c1-3-4-16-29-20-13-11-19(12-14-20)24(28)27-15-5-6-21(27)23-25-22(26-30-23)18-9-7-17(2)8-10-18/h7-14,21H,3-6,15-16H2,1-2H3/t21-/m0/s1
• InChIKey: WXIWQZWJQDRIRP-NRFANRHFSA-N
• XLogP: 5.20
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 7289199) is (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1.

What is the InChIKey of (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

The InChIKey is WXIWQZWJQDRIRP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-4-16-29-20-13-11-19(12-14-20)24(28)27-15-5-6-21(27)23-25-22(26-30-23)18-9-7-17(2)8-10-18/h7-14,21H,3-6,15-16H2,1-2H3/t21-/m0/s1.

What are the key properties of (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?

(4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 405.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxyphenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 7289199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).