A06

(3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid

Created:2011-09-08
Last modified:  2023-09-23

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count0
Bond Count39
Aromatic Bond Count16
2D diagram of A06

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Chemical Component Summary

Name(3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid
Systematic Name (OpenEye OEToolkits)(3~{R})-4-(5-chloranyl-1~{H}-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid
FormulaC17 H14 Cl2 N2 O2
Molecular Weight349.211
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C(Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl
Canonical SMILESCACTVS3.385 OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1[C@H](Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl
InChIInChI1.06 InChI=1S/C17H14Cl2N2O2/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23)
InChIKeyInChI1.06 MOXSMEYUODNXTB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137348881