benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate

C28H31F3O3Si — CID 59466988

IUPACbenzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate
SMILESCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H31F3O3Si/c1-21(25(28(29,30)31)26(32)33-20-22-14-8-5-9-15-22)34-35(27(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25H,20H2,1-4H3
InChIKeyGLQBZZWIEAOYBW-UHFFFAOYSA-N
MW500.63 g/mol
LogP5.87
Rot. Bonds8

About benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate

benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate (PubChem CID 59466988) has the molecular formula C28H31F3O3Si and a molecular weight of 500.63 g/mol. Its IUPAC name is benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namebenzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate
PubChem CID59466988
Molecular FormulaC28H31F3O3Si
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Namebenzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate
SMILESCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H31F3O3Si/c1-21(25(28(29,30)31)26(32)33-20-22-14-8-5-9-15-22)34-35(27(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25H,20H2,1-4H3
InChIKeyGLQBZZWIEAOYBW-UHFFFAOYSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate?
The IUPAC name of benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate (CID 59466988) is benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate.
What is the SMILES notation for benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate?
The canonical SMILES for benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate is CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate?
The InChIKey is GLQBZZWIEAOYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O3Si/c1-21(25(28(29,30)31)26(32)33-20-22-14-8-5-9-15-22)34-35(27(2,3)4,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25H,20H2,1-4H3.
What are the key properties of benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate?
benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate has a molecular weight of 500.63 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59466988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).