5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

C23H23N3O2 — CID 4919746

IUPAC5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCCCc1ccc(OC(C)c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIInChI=1S/C23H23N3O2/c1-3-6-18-7-13-21(14-8-18)27-17(2)23-24-22(25-28-23)19-9-11-20(12-10-19)26-15-4-5-16-26/h4-5,7-17H,3,6H2,1-2H3
InChIKeyWCDCZRHOIZIWFB-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.62
Rot. Bonds7

About 5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 4919746) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID4919746
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCCCc1ccc(OC(C)c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIInChI=1S/C23H23N3O2/c1-3-6-18-7-13-21(14-8-18)27-17(2)23-24-22(25-28-23)19-9-11-20(12-10-19)26-15-4-5-16-26/h4-5,7-17H,3,6H2,1-2H3
InChIKeyWCDCZRHOIZIWFB-UHFFFAOYSA-N
XLogP5.62
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (CID 4919746) is 5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is CCCc1ccc(OC(C)c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1.
What is the InChIKey of 5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is WCDCZRHOIZIWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-3-6-18-7-13-21(14-8-18)27-17(2)23-24-22(25-28-23)19-9-11-20(12-10-19)26-15-4-5-16-26/h4-5,7-17H,3,6H2,1-2H3.
What are the key properties of 5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 373.46 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-propylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4919746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).