2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate

C36H47Cl3O5Si — CID 143649602

About 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate

2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate (PubChem CID 143649602) has the molecular formula C36H47Cl3O5Si and a molecular weight of 694.21 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate
• PubChem CID: 143649602
• Molecular Formula: C36H47Cl3O5Si
• Molecular Weight: 694.21 g/mol
• Exact Mass: 692.23
• IUPAC Name: 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate
• SMILES: CC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCCC(C)(C)OC(C(=O)OCC(Cl)(Cl)Cl)c1ccccc1
• InChI: InChI=1S/C36H47Cl3O5Si/c1-33(2,3)45(29-19-13-9-14-20-29,30-21-15-10-16-22-30)43-26-24-34(4,5)42-25-23-35(6,7)44-31(28-17-11-8-12-18-28)32(40)41-27-36(37,38)39/h8-22,31H,23-27H2,1-7H3
• InChIKey: JAEJZCSITGJPOW-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.21
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate?

The IUPAC name of 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate (CID 143649602) is 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate.

What is the SMILES notation for 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate?

The canonical SMILES for 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate is CC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCCC(C)(C)OC(C(=O)OCC(Cl)(Cl)Cl)c1ccccc1.

What is the InChIKey of 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate?

The InChIKey is JAEJZCSITGJPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47Cl3O5Si/c1-33(2,3)45(29-19-13-9-14-20-29,30-21-15-10-16-22-30)43-26-24-34(4,5)42-25-23-35(6,7)44-31(28-17-11-8-12-18-28)32(40)41-27-36(37,38)39/h8-22,31H,23-27H2,1-7H3.

What are the key properties of 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate?

2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate has a molecular weight of 694.21 g/mol, XLogP of 8.59, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 2-[4-[4-[tert-butyl(diphenyl)silyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxy-2-phenylacetate is sourced from PubChem (CID 143649602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).