ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate

C27H38N2O3SSi — CID 22054969

IUPACethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(CCCSc2ccc3ccccc3c2)O[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C27H38N2O3SSi/c1-7-31-26(30)25-19-29(20-28-25)18-23(32-34(5,6)27(2,3)4)13-10-16-33-24-15-14-21-11-8-9-12-22(21)17-24/h8-9,11-12,14-15,17,19-20,23H,7,10,13,16,18H2,1-6H3
InChIKeyODBUDYAJMNJZKW-UHFFFAOYSA-N
MW498.77 g/mol
LogP7.18
Rot. Bonds11

About ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate

ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate (PubChem CID 22054969) has the molecular formula C27H38N2O3SSi and a molecular weight of 498.77 g/mol. Its IUPAC name is ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate
PubChem CID22054969
Molecular FormulaC27H38N2O3SSi
Molecular Weight498.77 g/mol
Exact Mass498.24
IUPAC Nameethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(CCCSc2ccc3ccccc3c2)O[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C27H38N2O3SSi/c1-7-31-26(30)25-19-29(20-28-25)18-23(32-34(5,6)27(2,3)4)13-10-16-33-24-15-14-21-11-8-9-12-22(21)17-24/h8-9,11-12,14-15,17,19-20,23H,7,10,13,16,18H2,1-6H3
InChIKeyODBUDYAJMNJZKW-UHFFFAOYSA-N
XLogP7.18
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate (CID 22054969) is ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate is CCOC(=O)c1cn(CC(CCCSc2ccc3ccccc3c2)O[Si](C)(C)C(C)(C)C)cn1.
What is the InChIKey of ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate?
The InChIKey is ODBUDYAJMNJZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3SSi/c1-7-31-26(30)25-19-29(20-28-25)18-23(32-34(5,6)27(2,3)4)13-10-16-33-24-15-14-21-11-8-9-12-22(21)17-24/h8-9,11-12,14-15,17,19-20,23H,7,10,13,16,18H2,1-6H3.
What are the key properties of ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate?
ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate has a molecular weight of 498.77 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-2-ylsulfanylpentyl]imidazole-4-carboxylate is sourced from PubChem (CID 22054969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).