Diphacinone

C₂₃H₁₆O₃ — CID 6719

About Diphacinone

Diphacinone (PubChem CID 6719) has the molecular formula C₂₃H₁₆O₃ and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(2,2-diphenylacetyl)indene-1,3-dione.

Molecular Properties

• Compound Name: Diphacinone
• PubChem CID: 6719
• Molecular Formula: C₂₃H₁₆O₃
• Molecular Weight: 340.38 g/mol
• Exact Mass: 340.11
• IUPAC Name: 2-(2,2-diphenylacetyl)indene-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H
• InChIKey: JYGLAHSAISAEAL-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.38
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Diphacinone?

The IUPAC name of Diphacinone (CID 6719) is 2-(2,2-diphenylacetyl)indene-1,3-dione.

What is the SMILES notation for Diphacinone?

The canonical SMILES for Diphacinone is O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of Diphacinone?

The InChIKey is JYGLAHSAISAEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H.

What are the key properties of Diphacinone?

Diphacinone has a molecular weight of 340.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Diphacinone is sourced from PubChem (CID 6719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6719 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4450 — approved-drug record (CC BY-SA 4.0)

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