ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate

C20H29FN2O3Si — CID 176901614

IUPACethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(F)n1C(CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29FN2O3Si/c1-7-25-18(24)16-13-22-19(21)23(16)17(15-11-9-8-10-12-15)14-26-27(5,6)20(2,3)4/h8-13,17H,7,14H2,1-6H3
InChIKeyAFFFFVRZCYWSON-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.81
Rot. Bonds7

About ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate

ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate (PubChem CID 176901614) has the molecular formula C20H29FN2O3Si and a molecular weight of 392.55 g/mol. Its IUPAC name is ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate
PubChem CID176901614
Molecular FormulaC20H29FN2O3Si
Molecular Weight392.55 g/mol
Exact Mass392.19
IUPAC Nameethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(F)n1C(CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29FN2O3Si/c1-7-25-18(24)16-13-22-19(21)23(16)17(15-11-9-8-10-12-15)14-26-27(5,6)20(2,3)4/h8-13,17H,7,14H2,1-6H3
InChIKeyAFFFFVRZCYWSON-UHFFFAOYSA-N
XLogP4.81
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate (CID 176901614) is ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate is CCOC(=O)c1cnc(F)n1C(CO[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate?
The InChIKey is AFFFFVRZCYWSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3Si/c1-7-25-18(24)16-13-22-19(21)23(16)17(15-11-9-8-10-12-15)14-26-27(5,6)20(2,3)4/h8-13,17H,7,14H2,1-6H3.
What are the key properties of ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate?
ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate has a molecular weight of 392.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-fluoroimidazole-4-carboxylate is sourced from PubChem (CID 176901614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).