7KY

methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate

Created: 2016-11-07
Last modified:  2018-01-10

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count48
Aromatic Bond Count17
2D diagram of 7KY

Chemical Component Summary

Namemethyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
Systematic Name (OpenEye OEToolkits)methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloranyl-4,6-bis(oxidanyl)benzoate
FormulaC20 H18 Br Cl N2 O4
Molecular Weight465.725
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01COC(=O)c1c(O)cc(O)c(c1CCc2nccn2Cc3ccc(Br)cc3)Cl
SMILESCACTVS3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3
SMILESOpenEye OEToolkits2.0.6COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O
Canonical SMILESCACTVS3.385 COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3
Canonical SMILESOpenEye OEToolkits2.0.6 COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O
InChIInChI1.03 InChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3
InChIKeyInChI1.03 FHDUIAYTJZAXNW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3805621
PubChem 127049159
ChEMBL CHEMBL3805621