2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol

C22H31BrO3Si — CID 76807098

IUPAC2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol
SMILESCC(C)(C)[Si](C)(C)OCc1cc(C(O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C22H31BrO3Si/c1-22(2,3)27(4,5)26-16-19-13-18(20(24)14-23)11-12-21(19)25-15-17-9-7-6-8-10-17/h6-13,20,24H,14-16H2,1-5H3
InChIKeyAKEMWJKXOZSXNW-UHFFFAOYSA-N
MW451.48 g/mol
LogP6.22
Rot. Bonds8

About 2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol

2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol (PubChem CID 76807098) has the molecular formula C22H31BrO3Si and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol.

Molecular Properties

Compound Name2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol
PubChem CID76807098
Molecular FormulaC22H31BrO3Si
Molecular Weight451.48 g/mol
Exact Mass450.12
IUPAC Name2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol
SMILESCC(C)(C)[Si](C)(C)OCc1cc(C(O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C22H31BrO3Si/c1-22(2,3)27(4,5)26-16-19-13-18(20(24)14-23)11-12-21(19)25-15-17-9-7-6-8-10-17/h6-13,20,24H,14-16H2,1-5H3
InChIKeyAKEMWJKXOZSXNW-UHFFFAOYSA-N
XLogP6.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 56.22
H-Bond Donors ≤ 51
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-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 72834291
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
CID 91382169
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 59964196
tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxyphenyl]methoxy]-dimethylsilane
CID 57099550
[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxy-2-pyridinyl]-phenylmethyl] acetate
CID 18182272
4-(2-amino-1-hydroxyethyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol
CID 66988165
1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol
CID 11640220
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]propane-1,2-diol
CID 71251677
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11387547
[1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethoxy]-tert-butyl-dimethylsilane
CID 68838926
(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 158431070
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol?
The IUPAC name of 2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol (CID 76807098) is 2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol.
What is the SMILES notation for 2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol?
The canonical SMILES for 2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol is CC(C)(C)[Si](C)(C)OCc1cc(C(O)CBr)ccc1OCc1ccccc1.
What is the InChIKey of 2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol?
The InChIKey is AKEMWJKXOZSXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrO3Si/c1-22(2,3)27(4,5)26-16-19-13-18(20(24)14-23)11-12-21(19)25-15-17-9-7-6-8-10-17/h6-13,20,24H,14-16H2,1-5H3.
What are the key properties of 2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol?
2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol has a molecular weight of 451.48 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol is sourced from PubChem (CID 76807098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).