ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C70H70Br2Cl3F5N10O10 — CID 158975351

IUPACethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCCCOC(=O)c1c(Cl)nc(Br)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Br)nc(Cl)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Cl)nc(F)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(F)nc(F)n1[C@H](C)c1ccccc1.COC(=O)c1c(F)nc(F)n1[C@H](C)c1ccccc1
InChIInChI=1S/C15H16BrClN2O2.C14H14BrClN2O2.C14H14ClFN2O2.C14H14F2N2O2.C13H12F2N2O2/c1-3-9-21-14(20)12-13(17)18-15(16)19(12)10(2)11-7-5-4-6-8-11;3*1-3-20-13(19)11-12(15)17-14(16)18(11)9(2)10-7-5-4-6-8-10;1-8(9-6-4-3-5-7-9)17-10(12(18)19-2)11(14)16-13(17)15/h4-8,10H,3,9H2,1-2H3;3*4-9H,3H2,1-2H3;3-8H,1-2H3/t10-;3*9-;8-/m11111/s1
InChIKeyJOIBRYZPJDMCBB-OLTIPCNQSA-N
MW1572.55 g/mol
LogP17.53
Rot. Bonds20

About ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 158975351) has the molecular formula C70H70Br2Cl3F5N10O10 and a molecular weight of 1572.55 g/mol. Its IUPAC name is ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID158975351
Molecular FormulaC70H70Br2Cl3F5N10O10
Molecular Weight1572.55 g/mol
Exact Mass1568.26
IUPAC Nameethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCCCOC(=O)c1c(Cl)nc(Br)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Br)nc(Cl)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Cl)nc(F)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(F)nc(F)n1[C@H](C)c1ccccc1.COC(=O)c1c(F)nc(F)n1[C@H](C)c1ccccc1
InChIInChI=1S/C15H16BrClN2O2.C14H14BrClN2O2.C14H14ClFN2O2.C14H14F2N2O2.C13H12F2N2O2/c1-3-9-21-14(20)12-13(17)18-15(16)19(12)10(2)11-7-5-4-6-8-11;3*1-3-20-13(19)11-12(15)17-14(16)18(11)9(2)10-7-5-4-6-8-10;1-8(9-6-4-3-5-7-9)17-10(12(18)19-2)11(14)16-13(17)15/h4-8,10H,3,9H2,1-2H3;3*4-9H,3H2,1-2H3;3-8H,1-2H3/t10-;3*9-;8-/m11111/s1
InChIKeyJOIBRYZPJDMCBB-OLTIPCNQSA-N
XLogP17.53
TPSA220.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.55
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 154028600
propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321437
2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid
CID 174996571
ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 145288794
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 1201653
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
CID 118088376
ethyl 2-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 131383872

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 158975351) is ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CCCOC(=O)c1c(Cl)nc(Br)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Br)nc(Cl)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(Cl)nc(F)n1[C@H](C)c1ccccc1.CCOC(=O)c1c(F)nc(F)n1[C@H](C)c1ccccc1.COC(=O)c1c(F)nc(F)n1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is JOIBRYZPJDMCBB-OLTIPCNQSA-N. The full InChI is InChI=1S/C15H16BrClN2O2.C14H14BrClN2O2.C14H14ClFN2O2.C14H14F2N2O2.C13H12F2N2O2/c1-3-9-21-14(20)12-13(17)18-15(16)19(12)10(2)11-7-5-4-6-8-11;3*1-3-20-13(19)11-12(15)17-14(16)18(11)9(2)10-7-5-4-6-8-10;1-8(9-6-4-3-5-7-9)17-10(12(18)19-2)11(14)16-13(17)15/h4-8,10H,3,9H2,1-2H3;3*4-9H,3H2,1-2H3;3-8H,1-2H3/t10-;3*9-;8-/m11111/s1.
What are the key properties of ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 1572.55 g/mol, XLogP of 17.53, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 158975351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).