Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate

C₁₂H₁₁IO₃ — CID 152843562

About Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate

Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate (PubChem CID 152843562) has the molecular formula C₁₂H₁₁IO₃ and a molecular weight of 330.12 g/mol. Its IUPAC name is ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
• PubChem CID: 152843562
• Molecular Formula: C₁₂H₁₁IO₃
• Molecular Weight: 330.12 g/mol
• Exact Mass: 329.98
• IUPAC Name: ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
• SMILES: CCOC(=O)C=CC(=O)c1ccc(I)cc1
• InChI: InChI=1S/C12H11IO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3
• InChIKey: GEFPDQSPJGATAZ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.12
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate?

The IUPAC name of Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate (CID 152843562) is ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate.

What is the SMILES notation for Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate?

The canonical SMILES for Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)c1ccc(I)cc1.

What is the InChIKey of Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate?

The InChIKey is GEFPDQSPJGATAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO3/c1-2-16-12(15)8-7-11(14)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3.

What are the key properties of Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate?

Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate has a molecular weight of 330.12 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 152843562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152843562 — identifiers, structure, computed properties (public domain)

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