ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate

C22H30BrFN2O3Si — CID 140936911

IUPACethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)c1nc(-c2ccc(F)cc2Br)cn1COCC[Si](C)(C)C
InChIInChI=1S/C22H30BrFN2O3Si/c1-6-8-18(22(27)29-7-2)21-25-20(17-10-9-16(24)13-19(17)23)14-26(21)15-28-11-12-30(3,4)5/h6,9-10,13-14,18H,1,7-8,11-12,15H2,2-5H3
InChIKeyHKZFLBWYGVFSJF-UHFFFAOYSA-N
MW497.48 g/mol
LogP5.99
Rot. Bonds11

About ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate

ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate (PubChem CID 140936911) has the molecular formula C22H30BrFN2O3Si and a molecular weight of 497.48 g/mol. Its IUPAC name is ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate
PubChem CID140936911
Molecular FormulaC22H30BrFN2O3Si
Molecular Weight497.48 g/mol
Exact Mass496.12
IUPAC Nameethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)c1nc(-c2ccc(F)cc2Br)cn1COCC[Si](C)(C)C
InChIInChI=1S/C22H30BrFN2O3Si/c1-6-8-18(22(27)29-7-2)21-25-20(17-10-9-16(24)13-19(17)23)14-26(21)15-28-11-12-30(3,4)5/h6,9-10,13-14,18H,1,7-8,11-12,15H2,2-5H3
InChIKeyHKZFLBWYGVFSJF-UHFFFAOYSA-N
XLogP5.99
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[2-(but-3-enoylamino)-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate
CID 140936903
tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
CID 77183760
1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane
CID 145303846
methyl 2-[5-(methoxycarbonylamino)-2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-N-(2,2,2-trifluoroacetyl)anilino]pent-4-enoate
CID 175451397
ethyl 4-(3-chlorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
CID 156643880
ethyl 5-(2-bromo-4-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382090
4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 140827014
5-(3-fluorophenyl)-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid
CID 170906721
ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619275
4-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 142729257
2-[[5-(2-bromo-5-fluorophenyl)-4-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 176588942
2-(2-bromo-4-fluorophenyl)imidazo[1,2-a]pyridin-6-amine
CID 114068680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate?
The IUPAC name of ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate (CID 140936911) is ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate?
The canonical SMILES for ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate is C=CCC(C(=O)OCC)c1nc(-c2ccc(F)cc2Br)cn1COCC[Si](C)(C)C.
What is the InChIKey of ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate?
The InChIKey is HKZFLBWYGVFSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrFN2O3Si/c1-6-8-18(22(27)29-7-2)21-25-20(17-10-9-16(24)13-19(17)23)14-26(21)15-28-11-12-30(3,4)5/h6,9-10,13-14,18H,1,7-8,11-12,15H2,2-5H3.
What are the key properties of ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate?
ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate has a molecular weight of 497.48 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-bromo-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pent-4-enoate is sourced from PubChem (CID 140936911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).