tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate

C76H82BrN7O12 — CID 172937933

IUPACtert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
SMILESC=Cc1nc(OCC)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1/C=N\O.C=Cc1nc(OCC)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1C=O.CCOc1nc(Br)c(C=O)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H29N3O4.C26H28N2O4.C24H25BrN2O4/c1-6-22-23(16-27-31)29(25(28-22)32-7-2)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)24(30)33-26(3,4)5;1-6-22-23(17-29)28(25(27-22)31-7-2)16-18-12-14-19(15-13-18)20-10-8-9-11-21(20)24(30)32-26(3,4)5;1-5-30-23-26-21(25)20(15-28)27(23)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)22(29)31-24(2,3)4/h6,8-16,31H,1,7,17H2,2-5H3;6,8-15,17H,1,7,16H2,2-5H3;6-13,15H,5,14H2,1-4H3/b27-16-;;
InChIKeyVAYZTGRWNIAWGZ-AAYZDZIVSA-N
MW1365.43 g/mol
LogP16.34
Rot. Bonds23

About tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 172937933) has the molecular formula C76H82BrN7O12 and a molecular weight of 1365.43 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID172937933
Molecular FormulaC76H82BrN7O12
Molecular Weight1365.43 g/mol
Exact Mass1363.52
IUPAC Nametert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
SMILESC=Cc1nc(OCC)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1/C=N\O.C=Cc1nc(OCC)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1C=O.CCOc1nc(Br)c(C=O)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H29N3O4.C26H28N2O4.C24H25BrN2O4/c1-6-22-23(16-27-31)29(25(28-22)32-7-2)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)24(30)33-26(3,4)5;1-6-22-23(17-29)28(25(27-22)31-7-2)16-18-12-14-19(15-13-18)20-10-8-9-11-21(20)24(30)32-26(3,4)5;1-5-30-23-26-21(25)20(15-28)27(23)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)22(29)31-24(2,3)4/h6,8-16,31H,1,7,17H2,2-5H3;6,8-15,17H,1,7,16H2,2-5H3;6-13,15H,5,14H2,1-4H3/b27-16-;;
InChIKeyVAYZTGRWNIAWGZ-AAYZDZIVSA-N
XLogP16.34
TPSA226.78 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.43
LogP ≤ 516.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

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tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
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tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
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CID 70051902
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
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tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
CID 140986346
ethyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylate
CID 11799213
tert-butyl 2-[4-[[5-(aminomethyl)-4-chloro-2-ethoxyimidazol-1-yl]methyl]-3-fluorophenyl]benzoate
CID 59830924
2-O-[[5-ethoxycarbonyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazol-4-yl]methyl] 1-O-ethyl oxalate
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tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate (CID 172937933) is tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate is C=Cc1nc(OCC)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1/C=N\O.C=Cc1nc(OCC)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1C=O.CCOc1nc(Br)c(C=O)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is VAYZTGRWNIAWGZ-AAYZDZIVSA-N. The full InChI is InChI=1S/C26H29N3O4.C26H28N2O4.C24H25BrN2O4/c1-6-22-23(16-27-31)29(25(28-22)32-7-2)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)24(30)33-26(3,4)5;1-6-22-23(17-29)28(25(27-22)31-7-2)16-18-12-14-19(15-13-18)20-10-8-9-11-21(20)24(30)32-26(3,4)5;1-5-30-23-26-21(25)20(15-28)27(23)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)22(29)31-24(2,3)4/h6,8-16,31H,1,7,17H2,2-5H3;6,8-15,17H,1,7,16H2,2-5H3;6-13,15H,5,14H2,1-4H3/b27-16-;;.
What are the key properties of tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 1365.43 g/mol, XLogP of 16.34, 23 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(4-bromo-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[(4-ethenyl-2-ethoxy-5-formylimidazol-1-yl)methyl]phenyl]benzoate;tert-butyl 2-[4-[[4-ethenyl-2-ethoxy-5-[(Z)-hydroxyiminomethyl]imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 172937933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).