1,3-bis(4-iodophenyl)propane-1,3-dione

C₁₅H₁₀I₂O₂ — CID 15256965

About 1,3-bis(4-iodophenyl)propane-1,3-dione

1,3-bis(4-iodophenyl)propane-1,3-dione (PubChem CID 15256965) has the molecular formula C₁₅H₁₀I₂O₂ and a molecular weight of 476.05 g/mol. Its IUPAC name is 1,3-bis(4-iodophenyl)propane-1,3-dione.

Molecular Properties

• Compound Name: 1,3-bis(4-iodophenyl)propane-1,3-dione
• PubChem CID: 15256965
• Molecular Formula: C₁₅H₁₀I₂O₂
• Molecular Weight: 476.05 g/mol
• Exact Mass: 475.88
• IUPAC Name: 1,3-bis(4-iodophenyl)propane-1,3-dione
• SMILES: O=C(CC(=O)c1ccc(I)cc1)c1ccc(I)cc1
• InChI: InChI=1S/C15H10I2O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2
• InChIKey: MRKSUTGTXLYQJD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.05
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-iodophenyl)propane-1,3-dione?

The IUPAC name of 1,3-bis(4-iodophenyl)propane-1,3-dione (CID 15256965) is 1,3-bis(4-iodophenyl)propane-1,3-dione.

What is the SMILES notation for 1,3-bis(4-iodophenyl)propane-1,3-dione?

The canonical SMILES for 1,3-bis(4-iodophenyl)propane-1,3-dione is O=C(CC(=O)c1ccc(I)cc1)c1ccc(I)cc1.

What is the InChIKey of 1,3-bis(4-iodophenyl)propane-1,3-dione?

The InChIKey is MRKSUTGTXLYQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10I2O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2.

What are the key properties of 1,3-bis(4-iodophenyl)propane-1,3-dione?

1,3-bis(4-iodophenyl)propane-1,3-dione has a molecular weight of 476.05 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(4-iodophenyl)propane-1,3-dione is sourced from PubChem (CID 15256965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15256965 — identifiers, structure, computed properties (public domain)

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