2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid

C21H22ClN3O5 — CID 67288372

About 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid

2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid (PubChem CID 67288372) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid
• PubChem CID: 67288372
• Molecular Formula: C21H22ClN3O5
• Molecular Weight: 431.88 g/mol
• Exact Mass: 431.12
• IUPAC Name: 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid
• SMILES: CCC(Oc1cccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c1C)C(=O)O
• InChI: InChI=1S/C21H22ClN3O5/c1-5-16(21(26)27)29-17-8-6-7-14(12(17)4)18-24-19(30-25-18)13-9-15(22)20(23-10-13)28-11(2)3/h6-11,16H,5H2,1-4H3,(H,26,27)
• InChIKey: BUGNVZOJASFJBG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.88
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid?

The IUPAC name of 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid (CID 67288372) is 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid.

What is the SMILES notation for 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid?

The canonical SMILES for 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid is CCC(Oc1cccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c1C)C(=O)O.

What is the InChIKey of 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid?

The InChIKey is BUGNVZOJASFJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-5-16(21(26)27)29-17-8-6-7-14(12(17)4)18-24-19(30-25-18)13-9-15(22)20(23-10-13)28-11(2)3/h6-11,16H,5H2,1-4H3,(H,26,27).

What are the key properties of 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid?

2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid has a molecular weight of 431.88 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 67288372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).