benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid

C126H146BBrN12O21Si4 — CID 158591183

IUPACbenzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid
SMILESCC(C)(CO)C(=O)OCc1ccccc1.CCOC(=O)c1cn(COCC[Si](C)(C)C)c(-c2ccc(-c3ccc(O)cc3)nc2)n1.C[Si](C)(C)CCOCn1cc(C(=O)O)nc1-c1ccc(-c2ccc(O)cc2)nc1.C[Si](C)(C)CCOCn1cc(C(=O)OCc2ccccc2)nc1-c1ccc(-c2ccc(OCc3ccccc3)cc2)nc1.C[Si](C)(C)CCOCn1cc(C(=O)OCc2ccccc2)nc1-c1ccc(Br)nc1.OB(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C35H37N3O4Si.C23H29N3O4Si.C22H26BrN3O3Si.C21H25N3O4Si.C13H13BO3.C12H16O3/c1-43(2,3)21-20-40-26-38-23-33(35(39)42-25-28-12-8-5-9-13-28)37-34(38)30-16-19-32(36-22-30)29-14-17-31(18-15-29)41-24-27-10-6-4-7-11-27;1-5-30-23(28)21-15-26(16-29-12-13-31(2,3)4)22(25-21)18-8-11-20(24-14-18)17-6-9-19(27)10-7-17;1-30(2,3)12-11-28-16-26-14-19(22(27)29-15-17-7-5-4-6-8-17)25-21(26)18-9-10-20(23)24-13-18;1-29(2,3)11-10-28-14-24-13-19(21(26)27)23-20(24)16-6-9-18(22-12-16)15-4-7-17(25)8-5-15;15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;1-12(2,9-13)11(14)15-8-10-6-4-3-5-7-10/h4-19,22-23H,20-21,24-26H2,1-3H3;6-11,14-15,27H,5,12-13,16H2,1-4H3;4-10,13-14H,11-12,15-16H2,1-3H3;4-9,12-13,25H,10-11,14H2,1-3H3,(H,26,27);1-9,15-16H,10H2;3-7,13H,8-9H2,1-2H3
InChIKeyHULPXUMCPKJXAC-UHFFFAOYSA-N
MW2367.68 g/mol
LogP25.07
Rot. Bonds47

About benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid

benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid (PubChem CID 158591183) has the molecular formula C126H146BBrN12O21Si4 and a molecular weight of 2367.68 g/mol. Its IUPAC name is benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid.

Molecular Properties

Compound Namebenzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid
PubChem CID158591183
Molecular FormulaC126H146BBrN12O21Si4
Molecular Weight2367.68 g/mol
Exact Mass2364.91
IUPAC Namebenzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid
SMILESCC(C)(CO)C(=O)OCc1ccccc1.CCOC(=O)c1cn(COCC[Si](C)(C)C)c(-c2ccc(-c3ccc(O)cc3)nc2)n1.C[Si](C)(C)CCOCn1cc(C(=O)O)nc1-c1ccc(-c2ccc(O)cc2)nc1.C[Si](C)(C)CCOCn1cc(C(=O)OCc2ccccc2)nc1-c1ccc(-c2ccc(OCc3ccccc3)cc2)nc1.C[Si](C)(C)CCOCn1cc(C(=O)OCc2ccccc2)nc1-c1ccc(Br)nc1.OB(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C35H37N3O4Si.C23H29N3O4Si.C22H26BrN3O3Si.C21H25N3O4Si.C13H13BO3.C12H16O3/c1-43(2,3)21-20-40-26-38-23-33(35(39)42-25-28-12-8-5-9-13-28)37-34(38)30-16-19-32(36-22-30)29-14-17-31(18-15-29)41-24-27-10-6-4-7-11-27;1-5-30-23(28)21-15-26(16-29-12-13-31(2,3)4)22(25-21)18-8-11-20(24-14-18)17-6-9-19(27)10-7-17;1-30(2,3)12-11-28-16-26-14-19(22(27)29-15-17-7-5-4-6-8-17)25-21(26)18-9-10-20(23)24-13-18;1-29(2,3)11-10-28-14-24-13-19(21(26)27)23-20(24)16-6-9-18(22-12-16)15-4-7-17(25)8-5-15;15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;1-12(2,9-13)11(14)15-8-10-6-4-3-5-7-10/h4-19,22-23H,20-21,24-26H2,1-3H3;6-11,14-15,27H,5,12-13,16H2,1-4H3;4-10,13-14H,11-12,15-16H2,1-3H3;4-9,12-13,25H,10-11,14H2,1-3H3,(H,26,27);1-9,15-16H,10H2;3-7,13H,8-9H2,1-2H3
InChIKeyHULPXUMCPKJXAC-UHFFFAOYSA-N
XLogP25.07
TPSA421.87 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds47
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002367.68
LogP ≤ 525.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid?
The IUPAC name of benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid (CID 158591183) is benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid.
What is the SMILES notation for benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid?
The canonical SMILES for benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid is CC(C)(CO)C(=O)OCc1ccccc1.CCOC(=O)c1cn(COCC[Si](C)(C)C)c(-c2ccc(-c3ccc(O)cc3)nc2)n1.C[Si](C)(C)CCOCn1cc(C(=O)O)nc1-c1ccc(-c2ccc(O)cc2)nc1.C[Si](C)(C)CCOCn1cc(C(=O)OCc2ccccc2)nc1-c1ccc(-c2ccc(OCc3ccccc3)cc2)nc1.C[Si](C)(C)CCOCn1cc(C(=O)OCc2ccccc2)nc1-c1ccc(Br)nc1.OB(O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid?
The InChIKey is HULPXUMCPKJXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4Si.C23H29N3O4Si.C22H26BrN3O3Si.C21H25N3O4Si.C13H13BO3.C12H16O3/c1-43(2,3)21-20-40-26-38-23-33(35(39)42-25-28-12-8-5-9-13-28)37-34(38)30-16-19-32(36-22-30)29-14-17-31(18-15-29)41-24-27-10-6-4-7-11-27;1-5-30-23(28)21-15-26(16-29-12-13-31(2,3)4)22(25-21)18-8-11-20(24-14-18)17-6-9-19(27)10-7-17;1-30(2,3)12-11-28-16-26-14-19(22(27)29-15-17-7-5-4-6-8-17)25-21(26)18-9-10-20(23)24-13-18;1-29(2,3)11-10-28-14-24-13-19(21(26)27)23-20(24)16-6-9-18(22-12-16)15-4-7-17(25)8-5-15;15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;1-12(2,9-13)11(14)15-8-10-6-4-3-5-7-10/h4-19,22-23H,20-21,24-26H2,1-3H3;6-11,14-15,27H,5,12-13,16H2,1-4H3;4-10,13-14H,11-12,15-16H2,1-3H3;4-9,12-13,25H,10-11,14H2,1-3H3,(H,26,27);1-9,15-16H,10H2;3-7,13H,8-9H2,1-2H3.
What are the key properties of benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid?
benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid has a molecular weight of 2367.68 g/mol, XLogP of 25.07, 47 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(6-bromo-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;benzyl 3-hydroxy-2,2-dimethylpropanoate;benzyl 2-[6-(4-phenylmethoxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;ethyl 2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate;2-[6-(4-hydroxyphenyl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid;(4-phenylmethoxyphenyl)boronic acid is sourced from PubChem (CID 158591183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).