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

C22H21N3O2 — CID 4917466

IUPAC5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(OC(C)c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-17-6-12-20(13-7-17)26-16(2)22-23-21(24-27-22)18-8-10-19(11-9-18)25-14-4-5-15-25/h4-16H,3H2,1-2H3
InChIKeyBPWRNRLCEFZTNN-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.23
Rot. Bonds6

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

5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 4917466) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID4917466
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(OC(C)c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-17-6-12-20(13-7-17)26-16(2)22-23-21(24-27-22)18-8-10-19(11-9-18)25-14-4-5-15-25/h4-16H,3H2,1-2H3
InChIKeyBPWRNRLCEFZTNN-UHFFFAOYSA-N
XLogP5.23
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.23
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-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (CID 4917466) is 5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is CCc1ccc(OC(C)c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1.
What is the InChIKey of 5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is BPWRNRLCEFZTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-17-6-12-20(13-7-17)26-16(2)22-23-21(24-27-22)18-8-10-19(11-9-18)25-14-4-5-15-25/h4-16H,3H2,1-2H3.
What are the key properties of 5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 359.43 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-ethylphenoxy)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4917466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).