I31

(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole

Created: 2013-03-08
Last modified:  2013-08-07

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count2
Bond Count69
Aromatic Bond Count18
2D diagram of I31
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Chemical Component Summary

Name(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
Systematic Name (OpenEye OEToolkits)(4S,5R)-2-(4-tert-butyl-2-ethoxy-phenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazole
FormulaC29 H32 Cl2 N2 O
Molecular Weight495.483
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1ccc(cc1)C4(N=C(c2ccc(cc2OCC)C(C)(C)C)NC4(c3ccc(Cl)cc3)C)C
SMILESCACTVS3.370CCOc1cc(ccc1C2=N[C](C)(c3ccc(Cl)cc3)[C](C)(N2)c4ccc(Cl)cc4)C(C)(C)C
SMILESOpenEye OEToolkits1.7.6CCOc1cc(ccc1C2=NC(C(N2)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(C)(C)C
Canonical SMILESCACTVS3.370 CCOc1cc(ccc1C2=N[C@@](C)(c3ccc(Cl)cc3)[C@](C)(N2)c4ccc(Cl)cc4)C(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CCOc1cc(ccc1C2=N[C@@]([C@@](N2)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(C)(C)C
InChIInChI1.03 InChI=1S/C29H32Cl2N2O/c1-7-34-25-18-21(27(2,3)4)12-17-24(25)26-32-28(5,19-8-13-22(30)14-9-19)29(6,33-26)20-10-15-23(31)16-11-20/h8-18H,7H2,1-6H3,(H,32,33)/t28-,29+
InChIKeyInChI1.03 OOVOROVEJRZNDO-ISILISOKSA-N

Related Resource References

Resource NameReference
PubChem 67071354, 58894234
ChEMBL CHEMBL2407612