2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane

C21H41BrCl2O3Si2 — CID 91261578

IUPAC2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane
SMILESCCOCC[Si](C)(C)C.Cc1cc(OCOCC[Si](C)(C)C)ccc1Br.ClCCl
InChIInChI=1S/C13H21BrO2Si.C7H18OSi.CH2Cl2/c1-11-9-12(5-6-13(11)14)16-10-15-7-8-17(2,3)4;1-5-8-6-7-9(2,3)4;2-1-3/h5-6,9H,7-8,10H2,1-4H3;5-7H2,1-4H3;1H2
InChIKeyYHNQQBIRFLNZQG-UHFFFAOYSA-N
MW548.54 g/mol
LogP8.23
Rot. Bonds10

About 2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane

2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane (PubChem CID 91261578) has the molecular formula C21H41BrCl2O3Si2 and a molecular weight of 548.54 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane
PubChem CID91261578
Molecular FormulaC21H41BrCl2O3Si2
Molecular Weight548.54 g/mol
Exact Mass546.12
IUPAC Name2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane
SMILESCCOCC[Si](C)(C)C.Cc1cc(OCOCC[Si](C)(C)C)ccc1Br.ClCCl
InChIInChI=1S/C13H21BrO2Si.C7H18OSi.CH2Cl2/c1-11-9-12(5-6-13(11)14)16-10-15-7-8-17(2,3)4;1-5-8-6-7-9(2,3)4;2-1-3/h5-6,9H,7-8,10H2,1-4H3;5-7H2,1-4H3;1H2
InChIKeyYHNQQBIRFLNZQG-UHFFFAOYSA-N
XLogP8.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-((4-Bromo-5-ethyl-2-fluorophenoxy)methoxy)ethyl)trimethylsilane
CID 86676268
1-Bromo-4-(methoxymethoxy)-2-methylbenzene
CID 11557681
2-[[4-Bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane
CID 140756214
[1-[2-Bromo-3-(methoxymethoxy)phenyl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-triethylsilane
CID 11082288
[(2S)-3-(2-bromo-5-methoxyphenyl)-2-methylpropoxy]-tert-butyl-dimethylsilane
CID 10833143
1-Bromo-2-(diethoxymethyl)-4-methoxybenzene
CID 21762137
(2-[4-Bromo-3-(2-methoxy-ethyl)-phenoxymethoxy]-ethyl)-trimethyl-silane
CID 21877302
[2-(4-Bromo-3-methyl-phenoxymethoxy)ethyl]-trimethyl-silane
CID 21877314
2-[2-Bromo-5-(2-trimethylsilanyl-ethoxymethoxy)-phenyl]-ethanol
CID 21877550
[3-(2-Bromo-5-methoxyphenyl)-2-methylpropoxy]-tert-butyl-dimethylsilane
CID 22111648
((2-Bromo-5-methoxybenzyl)oxy)(tert-butyl)dimethylsilane
CID 22662093
1-Bromo-2-ethenyl-4-(methoxymethoxy)benzene
CID 57871474

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane?
The IUPAC name of 2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane (CID 91261578) is 2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane.
What is the SMILES notation for 2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane?
The canonical SMILES for 2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane is CCOCC[Si](C)(C)C.Cc1cc(OCOCC[Si](C)(C)C)ccc1Br.ClCCl.
What is the InChIKey of 2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane?
The InChIKey is YHNQQBIRFLNZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO2Si.C7H18OSi.CH2Cl2/c1-11-9-12(5-6-13(11)14)16-10-15-7-8-17(2,3)4;1-5-8-6-7-9(2,3)4;2-1-3/h5-6,9H,7-8,10H2,1-4H3;5-7H2,1-4H3;1H2.
What are the key properties of 2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane?
2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane has a molecular weight of 548.54 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenoxy)methoxy]ethyl-trimethylsilane;dichloromethane;2-ethoxyethyl(trimethyl)silane is sourced from PubChem (CID 91261578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).