methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate

C26H31ClN2O4Si — CID 19815459

IUPACmethyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Cn2c(C=O)nc(Cl)c2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H31ClN2O4Si/c1-26(2,3)34(5,6)33-17-22-24(27)28-23(16-30)29(22)15-18-11-13-19(14-12-18)20-9-7-8-10-21(20)25(31)32-4/h7-14,16H,15,17H2,1-6H3
InChIKeyIYBDMDZMYSPORJ-UHFFFAOYSA-N
MW499.08 g/mol
LogP6.37
Rot. Bonds8

About methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate

methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 19815459) has the molecular formula C26H31ClN2O4Si and a molecular weight of 499.08 g/mol. Its IUPAC name is methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID19815459
Molecular FormulaC26H31ClN2O4Si
Molecular Weight499.08 g/mol
Exact Mass498.17
IUPAC Namemethyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Cn2c(C=O)nc(Cl)c2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H31ClN2O4Si/c1-26(2,3)34(5,6)33-17-22-24(27)28-23(16-30)29(22)15-18-11-13-19(14-12-18)20-9-7-8-10-21(20)25(31)32-4/h7-14,16H,15,17H2,1-6H3
InChIKeyIYBDMDZMYSPORJ-UHFFFAOYSA-N
XLogP6.37
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

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methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
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methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
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methyl 2-[4-[(4,5-dicyano-2-methylimidazol-1-yl)methyl]phenyl]benzoate
CID 16679785
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
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tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 150987455
methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 139751042
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate (CID 19815459) is methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(Cn2c(C=O)nc(Cl)c2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is IYBDMDZMYSPORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4Si/c1-26(2,3)34(5,6)33-17-22-24(27)28-23(16-30)29(22)15-18-11-13-19(14-12-18)20-9-7-8-10-21(20)25(31)32-4/h7-14,16H,15,17H2,1-6H3.
What are the key properties of methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 499.08 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-2-formylimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 19815459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).