ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate

C16H21ClF2N2O3Si — CID 145190736

IUPACethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(F)c(F)c2nc(Cl)n(COCC[Si](C)(C)C)c12
InChIInChI=1S/C16H21ClF2N2O3Si/c1-5-24-15(22)10-8-11(18)12(19)13-14(10)21(16(17)20-13)9-23-6-7-25(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyAVOOWVBFKGUPNY-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.46
Rot. Bonds7

About ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate

ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate (PubChem CID 145190736) has the molecular formula C16H21ClF2N2O3Si and a molecular weight of 390.89 g/mol. Its IUPAC name is ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
PubChem CID145190736
Molecular FormulaC16H21ClF2N2O3Si
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC Nameethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(F)c(F)c2nc(Cl)n(COCC[Si](C)(C)C)c12
InChIInChI=1S/C16H21ClF2N2O3Si/c1-5-24-15(22)10-8-11(18)12(19)13-14(10)21(16(17)20-13)9-23-6-7-25(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyAVOOWVBFKGUPNY-UHFFFAOYSA-N
XLogP4.46
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
CID 140752419
ethyl 7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carboxylate
CID 166476125
ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
CID 169003747
ethyl 4,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxylate
CID 59180122
methyl 2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridine-7-carboxylate
CID 140752402
ethyl 3-bromo-4-(2-trimethylsilylethoxymethyl)furo[3,2-b]pyrrole-5-carboxylate
CID 178180599
4-bromo-5-fluoro-2-methyl-1-(2-trimethylsilylethoxymethyl)indole-7-carboxamide
CID 170781316
ethyl 2,6-dimethyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 166094894
ethyl 2-methyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 22387741
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate (CID 145190736) is ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate is CCOC(=O)c1cc(F)c(F)c2nc(Cl)n(COCC[Si](C)(C)C)c12.
What is the InChIKey of ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
The InChIKey is AVOOWVBFKGUPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N2O3Si/c1-5-24-15(22)10-8-11(18)12(19)13-14(10)21(16(17)20-13)9-23-6-7-25(2,3)4/h8H,5-7,9H2,1-4H3.
What are the key properties of ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate?
ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate has a molecular weight of 390.89 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate is sourced from PubChem (CID 145190736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).