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

C20H17N3O2 — CID 4614067

IUPAC5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)c1
InChIInChI=1S/C20H17N3O2/c1-15-5-4-6-18(13-15)24-14-19-21-20(22-25-19)16-7-9-17(10-8-16)23-11-2-3-12-23/h2-13H,14H2,1H3
InChIKeyNMXNNBMGMUREIP-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.41
Rot. Bonds5

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

5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (PubChem CID 4614067) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
PubChem CID4614067
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)c1
InChIInChI=1S/C20H17N3O2/c1-15-5-4-6-18(13-15)24-14-19-21-20(22-25-19)16-7-9-17(10-8-16)23-11-2-3-12-23/h2-13H,14H2,1H3
InChIKeyNMXNNBMGMUREIP-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-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole (CID 4614067) is 5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is Cc1cccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)c1.
What is the InChIKey of 5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is NMXNNBMGMUREIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-15-5-4-6-18(13-15)24-14-19-21-20(22-25-19)16-7-9-17(10-8-16)23-11-2-3-12-23/h2-13H,14H2,1H3.
What are the key properties of 5-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole?
5-[(3-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-[(3-methylphenoxy)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4614067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).