O62

6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid

Created: 2008-06-05
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count64
Aromatic Bond Count30
2D diagram of O62
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Chemical Component Summary

Name6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-1-carboxylic acid
FormulaC30 H23 Cl2 N O4
Molecular Weight532.414
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)c2cccc1cc(ccc12)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
SMILESCACTVS3.341CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl
SMILESOpenEye OEToolkits1.5.0CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cccc5C(=O)O
Canonical SMILESCACTVS3.341 CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cccc5C(=O)O
InChIInChI1.03 InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
InChIKeyInChI1.03 TUOXXRMLFZBSTB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL476302
PubChem 16214849
ChEMBL CHEMBL476302