Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate

C₁₈H₁₇N₃O₄ — CID 20881451

About Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate

Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate (PubChem CID 20881451) has the molecular formula C₁₈H₁₇N₃O₄ and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate.

Molecular Properties

• Compound Name: Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
• PubChem CID: 20881451
• Molecular Formula: C₁₈H₁₇N₃O₄
• Molecular Weight: 339.35 g/mol
• Exact Mass: 339.12
• IUPAC Name: ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
• SMILES: CCOC(=O)c1ccccc1Nc1nc(-c2ccc(OC)cc2)no1
• InChI: InChI=1S/C18H17N3O4/c1-3-24-17(22)14-6-4-5-7-15(14)19-18-20-16(21-25-18)12-8-10-13(23-2)11-9-12/h4-11H,3H2,1-2H3,(H,19,20,21)
• InChIKey: QGZULOMPMLWIAH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.35
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate?

The IUPAC name of Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate (CID 20881451) is ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate.

What is the SMILES notation for Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate?

The canonical SMILES for Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(-c2ccc(OC)cc2)no1.

What is the InChIKey of Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate?

The InChIKey is QGZULOMPMLWIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-24-17(22)14-6-4-5-7-15(14)19-18-20-16(21-25-18)12-8-10-13(23-2)11-9-12/h4-11H,3H2,1-2H3,(H,19,20,21).

What are the key properties of Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate?

Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate has a molecular weight of 339.35 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate is sourced from PubChem (CID 20881451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 20881451 — identifiers, structure, computed properties (public domain)

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