ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C96H99Br7F2N14O14 — CID 158219705

IUPACethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC(C)OC(=O)c1cnc(Br)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Br)nc(Br)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Br)ncn1[C@H](C)c1ccccc1.CCOC(=O)c1cnc(F)n1[C@H](C)c1ccccc1.COC(=O)c1c(Br)nc(Br)n1[C@H](C)c1ccccc1.COC(=O)c1c(Br)ncn1[C@H](C)c1ccccc1.COC(=O)c1cnc(F)n1[C@H](C)c1ccccc1
InChIInChI=1S/C15H17BrN2O2.C14H14Br2N2O2.C14H15BrN2O2.C14H15FN2O2.C13H12Br2N2O2.C13H13BrN2O2.C13H13FN2O2/c1-10(2)20-14(19)13-9-17-15(16)18(13)11(3)12-7-5-4-6-8-12;1-3-20-13(19)11-12(15)17-14(16)18(11)9(2)10-7-5-4-6-8-10;1-3-19-14(18)12-13(15)16-9-17(12)10(2)11-7-5-4-6-8-11;1-3-19-13(18)12-9-16-14(15)17(12)10(2)11-7-5-4-6-8-11;1-8(9-6-4-3-5-7-9)17-10(12(18)19-2)11(14)16-13(17)15;1-9(10-6-4-3-5-7-10)16-8-15-12(14)11(16)13(17)18-2;1-9(10-6-4-3-5-7-10)16-11(12(17)18-2)8-15-13(16)14/h4-11H,1-3H3;4-9H,3H2,1-2H3;2*4-10H,3H2,1-2H3;3-8H,1-2H3;2*3-9H,1-2H3/t11-;9-;2*10-;8-;2*9-/m1111111/s1
InChIKeyGDCCJNUVMDSEKL-GYTCZCCUSA-N
MW2270.26 g/mol
LogP23.52
Rot. Bonds25

About ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 158219705) has the molecular formula C96H99Br7F2N14O14 and a molecular weight of 2270.26 g/mol. Its IUPAC name is ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID158219705
Molecular FormulaC96H99Br7F2N14O14
Molecular Weight2270.26 g/mol
Exact Mass2262.17
IUPAC Nameethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC(C)OC(=O)c1cnc(Br)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Br)nc(Br)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Br)ncn1[C@H](C)c1ccccc1.CCOC(=O)c1cnc(F)n1[C@H](C)c1ccccc1.COC(=O)c1c(Br)nc(Br)n1[C@H](C)c1ccccc1.COC(=O)c1c(Br)ncn1[C@H](C)c1ccccc1.COC(=O)c1cnc(F)n1[C@H](C)c1ccccc1
InChIInChI=1S/C15H17BrN2O2.C14H14Br2N2O2.C14H15BrN2O2.C14H15FN2O2.C13H12Br2N2O2.C13H13BrN2O2.C13H13FN2O2/c1-10(2)20-14(19)13-9-17-15(16)18(13)11(3)12-7-5-4-6-8-12;1-3-20-13(19)11-12(15)17-14(16)18(11)9(2)10-7-5-4-6-8-10;1-3-19-14(18)12-13(15)16-9-17(12)10(2)11-7-5-4-6-8-11;1-3-19-13(18)12-9-16-14(15)17(12)10(2)11-7-5-4-6-8-11;1-8(9-6-4-3-5-7-9)17-10(12(18)19-2)11(14)16-13(17)15;1-9(10-6-4-3-5-7-10)16-8-15-12(14)11(16)13(17)18-2;1-9(10-6-4-3-5-7-10)16-11(12(17)18-2)8-15-13(16)14/h4-11H,1-3H3;4-9H,3H2,1-2H3;2*4-10H,3H2,1-2H3;3-8H,1-2H3;2*3-9H,1-2H3/t11-;9-;2*10-;8-;2*9-/m1111111/s1
InChIKeyGDCCJNUVMDSEKL-GYTCZCCUSA-N
XLogP23.52
TPSA308.84 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002270.26
LogP ≤ 523.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 158219705) is ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CC(C)OC(=O)c1cnc(Br)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Br)nc(Br)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Br)ncn1[C@H](C)c1ccccc1.CCOC(=O)c1cnc(F)n1[C@H](C)c1ccccc1.COC(=O)c1c(Br)nc(Br)n1[C@H](C)c1ccccc1.COC(=O)c1c(Br)ncn1[C@H](C)c1ccccc1.COC(=O)c1cnc(F)n1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is GDCCJNUVMDSEKL-GYTCZCCUSA-N. The full InChI is InChI=1S/C15H17BrN2O2.C14H14Br2N2O2.C14H15BrN2O2.C14H15FN2O2.C13H12Br2N2O2.C13H13BrN2O2.C13H13FN2O2/c1-10(2)20-14(19)13-9-17-15(16)18(13)11(3)12-7-5-4-6-8-12;1-3-20-13(19)11-12(15)17-14(16)18(11)9(2)10-7-5-4-6-8-10;1-3-19-14(18)12-13(15)16-9-17(12)10(2)11-7-5-4-6-8-11;1-3-19-13(18)12-9-16-14(15)17(12)10(2)11-7-5-4-6-8-11;1-8(9-6-4-3-5-7-9)17-10(12(18)19-2)11(14)16-13(17)15;1-9(10-6-4-3-5-7-10)16-8-15-12(14)11(16)13(17)18-2;1-9(10-6-4-3-5-7-10)16-11(12(17)18-2)8-15-13(16)14/h4-11H,1-3H3;4-9H,3H2,1-2H3;2*4-10H,3H2,1-2H3;3-8H,1-2H3;2*3-9H,1-2H3/t11-;9-;2*10-;8-;2*9-/m1111111/s1.
What are the key properties of ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 2270.26 g/mol, XLogP of 23.52, 25 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 158219705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).