2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid

C23H34BrN3O5Si — CID 66788816

IUPAC2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid
SMILESCOCCOC1CC(c2nc(-c3ccc(Br)cc3)cn2COCC[Si](C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C23H34BrN3O5Si/c1-30-9-10-32-19-13-21(27(14-19)23(28)29)22-25-20(17-5-7-18(24)8-6-17)15-26(22)16-31-11-12-33(2,3)4/h5-8,15,19,21H,9-14,16H2,1-4H3,(H,28,29)
InChIKeyVMNAQGSVXIDGCO-UHFFFAOYSA-N
MW540.53 g/mol
LogP5.08
Rot. Bonds11

About 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid

2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid (PubChem CID 66788816) has the molecular formula C23H34BrN3O5Si and a molecular weight of 540.53 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid
PubChem CID66788816
Molecular FormulaC23H34BrN3O5Si
Molecular Weight540.53 g/mol
Exact Mass539.15
IUPAC Name2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid
SMILESCOCCOC1CC(c2nc(-c3ccc(Br)cc3)cn2COCC[Si](C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C23H34BrN3O5Si/c1-30-9-10-32-19-13-21(27(14-19)23(28)29)22-25-20(17-5-7-18(24)8-6-17)15-26(22)16-31-11-12-33(2,3)4/h5-8,15,19,21H,9-14,16H2,1-4H3,(H,28,29)
InChIKeyVMNAQGSVXIDGCO-UHFFFAOYSA-N
XLogP5.08
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
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 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid (CID 66788816) is 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid is COCCOC1CC(c2nc(-c3ccc(Br)cc3)cn2COCC[Si](C)(C)C)N(C(=O)O)C1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid?
The InChIKey is VMNAQGSVXIDGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrN3O5Si/c1-30-9-10-32-19-13-21(27(14-19)23(28)29)22-25-20(17-5-7-18(24)8-6-17)15-26(22)16-31-11-12-33(2,3)4/h5-8,15,19,21H,9-14,16H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid?
2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid has a molecular weight of 540.53 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66788816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).