65V

3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid

Created: 2016-02-01
Last modified:  2016-06-29

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count52
Aromatic Bond Count28
2D diagram of 65V
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Chemical Component Summary

Name3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
Systematic Name (OpenEye OEToolkits)3-[2-[1-(3-fluoranyl-4-oxidanyl-phenyl)-1,2,3-triazol-4-yl]quinolin-5-yl]oxybenzoic acid
FormulaC24 H15 F N4 O4
Molecular Weight442.399
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c5(n4cc(c1nc2c(cc1)c(ccc2)Oc3cc(ccc3)C(=O)O)nn4)cc(c(cc5)O)F
SMILESCACTVS3.385OC(=O)c1cccc(Oc2cccc3nc(ccc23)c4cn(nn4)c5ccc(O)c(F)c5)c1
SMILESOpenEye OEToolkits2.0.4c1cc(cc(c1)Oc2cccc3c2ccc(n3)c4cn(nn4)c5ccc(c(c5)F)O)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1cccc(Oc2cccc3nc(ccc23)c4cn(nn4)c5ccc(O)c(F)c5)c1
Canonical SMILESOpenEye OEToolkits2.0.4 c1cc(cc(c1)Oc2cccc3c2ccc(n3)c4cn(nn4)c5ccc(c(c5)F)O)C(=O)O
InChIInChI1.03 InChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)
InChIKeyInChI1.03 RXHQCISHMPQZDT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3917143
PubChem 91667576
ChEMBL CHEMBL3917143