3-Triethoxysilylpropyl 4-iodobenzoate

C₁₆H₂₅IO₅Si — CID 153491390

About 3-Triethoxysilylpropyl 4-iodobenzoate

3-Triethoxysilylpropyl 4-iodobenzoate (PubChem CID 153491390) has the molecular formula C₁₆H₂₅IO₅Si and a molecular weight of 452.36 g/mol. Its IUPAC name is 3-triethoxysilylpropyl 4-iodobenzoate.

Molecular Properties

• Compound Name: 3-Triethoxysilylpropyl 4-iodobenzoate
• PubChem CID: 153491390
• Molecular Formula: C₁₆H₂₅IO₅Si
• Molecular Weight: 452.36 g/mol
• Exact Mass: 452.05
• IUPAC Name: 3-triethoxysilylpropyl 4-iodobenzoate
• SMILES: CCO[Si](CCCOC(=O)c1ccc(I)cc1)(OCC)OCC
• InChI: InChI=1S/C16H25IO5Si/c1-4-20-23(21-5-2,22-6-3)13-7-12-19-16(18)14-8-10-15(17)11-9-14/h8-11H,4-7,12-13H2,1-3H3
• InChIKey: HJFBYZHNUUXHMI-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.36
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-Triethoxysilylpropyl 4-iodobenzoate?

The IUPAC name of 3-Triethoxysilylpropyl 4-iodobenzoate (CID 153491390) is 3-triethoxysilylpropyl 4-iodobenzoate.

What is the SMILES notation for 3-Triethoxysilylpropyl 4-iodobenzoate?

The canonical SMILES for 3-Triethoxysilylpropyl 4-iodobenzoate is CCO[Si](CCCOC(=O)c1ccc(I)cc1)(OCC)OCC.

What is the InChIKey of 3-Triethoxysilylpropyl 4-iodobenzoate?

The InChIKey is HJFBYZHNUUXHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IO5Si/c1-4-20-23(21-5-2,22-6-3)13-7-12-19-16(18)14-8-10-15(17)11-9-14/h8-11H,4-7,12-13H2,1-3H3.

What are the key properties of 3-Triethoxysilylpropyl 4-iodobenzoate?

3-Triethoxysilylpropyl 4-iodobenzoate has a molecular weight of 452.36 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Triethoxysilylpropyl 4-iodobenzoate is sourced from PubChem (CID 153491390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153491390 — identifiers, structure, computed properties (public domain)

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