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

C20H17N3O2 — CID 4613977

IUPAC5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1OCc1nc(-c2ccc(-n3cccc3)cc2)no1
InChIInChI=1S/C20H17N3O2/c1-15-6-2-3-7-18(15)24-14-19-21-20(22-25-19)16-8-10-17(11-9-16)23-12-4-5-13-23/h2-13H,14H2,1H3
InChIKeyBXKWITAKLZCLFR-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.41
Rot. Bonds5

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

5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 4613977) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID4613977
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1OCc1nc(-c2ccc(-n3cccc3)cc2)no1
InChIInChI=1S/C20H17N3O2/c1-15-6-2-3-7-18(15)24-14-19-21-20(22-25-19)16-8-10-17(11-9-16)23-12-4-5-13-23/h2-13H,14H2,1H3
InChIKeyBXKWITAKLZCLFR-UHFFFAOYSA-N
XLogP4.41
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.41
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-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (CID 4613977) is 5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is Cc1ccccc1OCc1nc(-c2ccc(-n3cccc3)cc2)no1.
What is the InChIKey of 5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is BXKWITAKLZCLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-15-6-2-3-7-18(15)24-14-19-21-20(22-25-19)16-8-10-17(11-9-16)23-12-4-5-13-23/h2-13H,14H2,1H3.
What are the key properties of 5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 331.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4613977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).