3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole

C22H18ClN3O2 — CID 46909302

About 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole

3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole (PubChem CID 46909302) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 46909302
• Molecular Formula: C22H18ClN3O2
• Molecular Weight: 391.86 g/mol
• Exact Mass: 391.11
• IUPAC Name: 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
• SMILES: COCc1cc(-c2nc(-c3ccc(Cl)nc3)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C22H18ClN3O2/c1-14-5-3-4-6-18(14)19-9-7-15(11-17(19)13-27-2)22-25-21(26-28-22)16-8-10-20(23)24-12-16/h3-12H,13H2,1-2H3
• InChIKey: KDIFZOOMYSBBTE-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.86
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole (CID 46909302) is 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole is COCc1cc(-c2nc(-c3ccc(Cl)nc3)no2)ccc1-c1ccccc1C.

What is the InChIKey of 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole?

The InChIKey is KDIFZOOMYSBBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-14-5-3-4-6-18(14)19-9-7-15(11-17(19)13-27-2)22-25-21(26-28-22)16-8-10-20(23)24-12-16/h3-12H,13H2,1-2H3.

What are the key properties of 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole?

3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 391.86 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46909302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).