(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium

C₂₉H₂₈O₂P+ — CID 3492868

About (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium

(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium (PubChem CID 3492868) has the molecular formula C₂₉H₂₈O₂P+ and a molecular weight of 439.52 g/mol. Its IUPAC name is (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium.

Molecular Properties

• Compound Name: (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
• PubChem CID: 3492868
• Molecular Formula: C₂₉H₂₈O₂P+
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.18
• IUPAC Name: (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
• SMILES: CCOC(=O)CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H28O2P/c1-2-31-29(30)23-28(24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28H,2,23H2,1H3/q+1
• InChIKey: BEDKAYNZIUSNPS-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium?

The IUPAC name of (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium (CID 3492868) is (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium.

What is the SMILES notation for (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium?

The canonical SMILES for (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium is CCOC(=O)CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium?

The InChIKey is BEDKAYNZIUSNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2P/c1-2-31-29(30)23-28(24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28H,2,23H2,1H3/q+1.

What are the key properties of (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium?

(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium has a molecular weight of 439.52 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium is sourced from PubChem (CID 3492868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3492868 — identifiers, structure, computed properties (public domain)

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