4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol

C26H27N3O3 — CID 58554129

About 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol

4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol (PubChem CID 58554129) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol.

Molecular Properties

• Compound Name: 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol
• PubChem CID: 58554129
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol
• SMILES: COCc1cc(-c2nc(-c3ccc(CCC(C)O)nc3)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C26H27N3O3/c1-17-6-4-5-7-23(17)24-13-10-19(14-21(24)16-31-3)26-28-25(29-32-26)20-9-12-22(27-15-20)11-8-18(2)30/h4-7,9-10,12-15,18,30H,8,11,16H2,1-3H3
• InChIKey: PUJDOVABSRIOHU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 81.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol?

The IUPAC name of 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol (CID 58554129) is 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol.

What is the SMILES notation for 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol?

The canonical SMILES for 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol is COCc1cc(-c2nc(-c3ccc(CCC(C)O)nc3)no2)ccc1-c1ccccc1C.

What is the InChIKey of 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol?

The InChIKey is PUJDOVABSRIOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17-6-4-5-7-23(17)24-13-10-19(14-21(24)16-31-3)26-28-25(29-32-26)20-9-12-22(27-15-20)11-8-18(2)30/h4-7,9-10,12-15,18,30H,8,11,16H2,1-3H3.

What are the key properties of 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol?

4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol has a molecular weight of 429.52 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol is sourced from PubChem (CID 58554129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).