4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane

C28H47Br2ClO8Si2 — CID 158011063

IUPAC4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCOc1ccc(Br)c(OCCO)c1.OCCOc1cc(O)ccc1Br
InChIInChI=1S/C14H23BrO4Si.C8H9BrO3.C6H15ClOSi/c1-20(2,3)9-8-17-11-19-12-4-5-13(15)14(10-12)18-7-6-16;9-7-2-1-6(11)5-8(7)12-4-3-10;1-9(2,3)5-4-8-6-7/h4-5,10,16H,6-9,11H2,1-3H3;1-2,5,10-11H,3-4H2;4-6H2,1-3H3
InChIKeyFEWSZSWUHDHULA-UHFFFAOYSA-N
MW763.11 g/mol
LogP7.57
Rot. Bonds16

About 4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane

4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane (PubChem CID 158011063) has the molecular formula C28H47Br2ClO8Si2 and a molecular weight of 763.11 g/mol. Its IUPAC name is 4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane.

Molecular Properties

Compound Name4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane
PubChem CID158011063
Molecular FormulaC28H47Br2ClO8Si2
Molecular Weight763.11 g/mol
Exact Mass760.09
IUPAC Name4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCOc1ccc(Br)c(OCCO)c1.OCCOc1cc(O)ccc1Br
InChIInChI=1S/C14H23BrO4Si.C8H9BrO3.C6H15ClOSi/c1-20(2,3)9-8-17-11-19-12-4-5-13(15)14(10-12)18-7-6-16;9-7-2-1-6(11)5-8(7)12-4-3-10;1-9(2,3)5-4-8-6-7/h4-5,10,16H,6-9,11H2,1-3H3;1-2,5,10-11H,3-4H2;4-6H2,1-3H3
InChIKeyFEWSZSWUHDHULA-UHFFFAOYSA-N
XLogP7.57
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.11
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane?
The IUPAC name of 4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane (CID 158011063) is 4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane.
What is the SMILES notation for 4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane?
The canonical SMILES for 4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane is C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCOc1ccc(Br)c(OCCO)c1.OCCOc1cc(O)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane?
The InChIKey is FEWSZSWUHDHULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrO4Si.C8H9BrO3.C6H15ClOSi/c1-20(2,3)9-8-17-11-19-12-4-5-13(15)14(10-12)18-7-6-16;9-7-2-1-6(11)5-8(7)12-4-3-10;1-9(2,3)5-4-8-6-7/h4-5,10,16H,6-9,11H2,1-3H3;1-2,5,10-11H,3-4H2;4-6H2,1-3H3.
What are the key properties of 4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane?
4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane has a molecular weight of 763.11 g/mol, XLogP of 7.57, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-hydroxyethoxy)phenol;2-[2-bromo-5-(2-trimethylsilylethoxymethoxy)phenoxy]ethanol;2-(chloromethoxy)ethyl-trimethylsilane is sourced from PubChem (CID 158011063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).