2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate

C14H19BrO3Si — CID 131742717

IUPAC2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate
SMILESC[Si](C)(C)CCOC(=O)c1cccc(C(=O)CBr)c1
InChIInChI=1S/C14H19BrO3Si/c1-19(2,3)8-7-18-14(17)12-6-4-5-11(9-12)13(16)10-15/h4-6,9H,7-8,10H2,1-3H3
InChIKeyNGTVAUAFRHVKNW-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.76
Rot. Bonds6

About 2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate

2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate (PubChem CID 131742717) has the molecular formula C14H19BrO3Si and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate
PubChem CID131742717
Molecular FormulaC14H19BrO3Si
Molecular Weight343.29 g/mol
Exact Mass342.03
IUPAC Name2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate
SMILESC[Si](C)(C)CCOC(=O)c1cccc(C(=O)CBr)c1
InChIInChI=1S/C14H19BrO3Si/c1-19(2,3)8-7-18-14(17)12-6-4-5-11(9-12)13(16)10-15/h4-6,9H,7-8,10H2,1-3H3
InChIKeyNGTVAUAFRHVKNW-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
2-trimethylsilylethyl 4-(hydroxymethyl)benzoate
CID 178078646
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
diethyl benzene-1,3-dicarboxylate
CID 12491
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
ethyl 3-(2-bromoacetyl)benzenecarboximidate
CID 13318672

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate?
The IUPAC name of 2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate (CID 131742717) is 2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate?
The canonical SMILES for 2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate is C[Si](C)(C)CCOC(=O)c1cccc(C(=O)CBr)c1.
What is the InChIKey of 2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate?
The InChIKey is NGTVAUAFRHVKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3Si/c1-19(2,3)8-7-18-14(17)12-6-4-5-11(9-12)13(16)10-15/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate?
2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate has a molecular weight of 343.29 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3-(2-bromoacetyl)benzoate is sourced from PubChem (CID 131742717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).