Benziodarone

C₁₇H₁₂I₂O₃ — CID 6237

About Benziodarone

Benziodarone (PubChem CID 6237) has the molecular formula C₁₇H₁₂I₂O₃ and a molecular weight of 518.09 g/mol. Its IUPAC name is (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone.

Molecular Properties

• Compound Name: Benziodarone
• PubChem CID: 6237
• Molecular Formula: C₁₇H₁₂I₂O₃
• Molecular Weight: 518.09 g/mol
• Exact Mass: 517.89
• IUPAC Name: (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
• SMILES: CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
• InChI: InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
• InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 50.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.09
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Benziodarone?

The IUPAC name of Benziodarone (CID 6237) is (2-ethyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone.

What is the SMILES notation for Benziodarone?

The canonical SMILES for Benziodarone is CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1.

What is the InChIKey of Benziodarone?

The InChIKey is CZCHIEJNWPNBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3.

What are the key properties of Benziodarone?

Benziodarone has a molecular weight of 518.09 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Benziodarone is sourced from PubChem (CID 6237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6237 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 321 — approved-drug record (CC BY-SA 4.0)

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