[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate

C21H28O3Si — CID 100980037

IUPAC[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
SMILESCC(C)(C)[Si](C)(C)OCC(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28O3Si/c1-21(2,3)25(4,5)23-16-19(17-12-8-6-9-13-17)24-20(22)18-14-10-7-11-15-18/h6-15,19H,16H2,1-5H3
InChIKeyXFNWFUMFDYSJJR-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.61
Rot. Bonds6

About [2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate

[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate (PubChem CID 100980037) has the molecular formula C21H28O3Si and a molecular weight of 356.54 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
PubChem CID100980037
Molecular FormulaC21H28O3Si
Molecular Weight356.54 g/mol
Exact Mass356.18
IUPAC Name[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
SMILESCC(C)(C)[Si](C)(C)OCC(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28O3Si/c1-21(2,3)25(4,5)23-16-19(17-12-8-6-9-13-17)24-20(22)18-14-10-7-11-15-18/h6-15,19H,16H2,1-5H3
InChIKeyXFNWFUMFDYSJJR-UHFFFAOYSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
tert-butyl-[2-[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethenoxy]-2-phenylethoxy]-dimethylsilane
CID 21224724
2-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]ethanol
CID 59001710
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate
CID 163284383
[(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate
CID 101036712
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
[(2S,4R,5R,6R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxoheptan-2-yl] benzoate
CID 66559387
1-phenylhexyl benzoate
CID 57263824

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate (CID 100980037) is [2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate is CC(C)(C)[Si](C)(C)OCC(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate?
The InChIKey is XFNWFUMFDYSJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3Si/c1-21(2,3)25(4,5)23-16-19(17-12-8-6-9-13-17)24-20(22)18-14-10-7-11-15-18/h6-15,19H,16H2,1-5H3.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate?
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate has a molecular weight of 356.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate is sourced from PubChem (CID 100980037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).