[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C₁₅H₁₅IN₂O₄ — CID 3920863

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 3920863) has the molecular formula C₁₅H₁₅IN₂O₄ and a molecular weight of 414.20 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
• PubChem CID: 3920863
• Molecular Formula: C₁₅H₁₅IN₂O₄
• Molecular Weight: 414.20 g/mol
• Exact Mass: 414.01
• IUPAC Name: [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
• SMILES: Cc1cc(I)ccc1NC(=O)COC(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H15IN2O4/c1-8-6-11(16)4-5-12(8)17-13(19)7-21-15(20)14-9(2)18-22-10(14)3/h4-6H,7H2,1-3H3,(H,17,19)
• InChIKey: OMIWEKCSPBHERS-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.20
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?

The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 3920863) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?

The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1cc(I)ccc1NC(=O)COC(=O)c1c(C)noc1C.

What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?

The InChIKey is OMIWEKCSPBHERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O4/c1-8-6-11(16)4-5-12(8)17-13(19)7-21-15(20)14-9(2)18-22-10(14)3/h4-6H,7H2,1-3H3,(H,17,19).

What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 414.20 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3920863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3920863 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.