5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

C20H17N3O3 — CID 4916146

IUPAC5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIInChI=1S/C20H17N3O3/c1-24-17-8-10-18(11-9-17)25-14-19-21-20(22-26-19)15-4-6-16(7-5-15)23-12-2-3-13-23/h2-13H,14H2,1H3
InChIKeyWRLMEUSNEWAHEF-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.11
Rot. Bonds6

About 5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole

5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 4916146) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID4916146
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIInChI=1S/C20H17N3O3/c1-24-17-8-10-18(11-9-17)25-14-19-21-20(22-26-19)15-4-6-16(7-5-15)23-12-2-3-13-23/h2-13H,14H2,1H3
InChIKeyWRLMEUSNEWAHEF-UHFFFAOYSA-N
XLogP4.11
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (CID 4916146) is 5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is COc1ccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1.
What is the InChIKey of 5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is WRLMEUSNEWAHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-24-17-8-10-18(11-9-17)25-14-19-21-20(22-26-19)15-4-6-16(7-5-15)23-12-2-3-13-23/h2-13H,14H2,1H3.
What are the key properties of 5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 347.37 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4916146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).