P88

7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid

Created:2010-10-18
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count69
Aromatic Bond Count30
2D diagram of P88
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Chemical Component Summary

Name7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)7-[4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid
FormulaC31 H28 N2 O4
Molecular Weight492.565
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c2ncc1cc(ccc1c2)c5ccc(OCc4c(onc4c3c(cccc3C)C)C(C)C)cc5
SMILESCACTVS3.370CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3)C(O)=O)c5c(C)cccc5C
SMILESOpenEye OEToolkits1.7.0Cc1cccc(c1c2c(c(on2)C(C)C)COc3ccc(cc3)c4ccc5cc(ncc5c4)C(=O)O)C
Canonical SMILESCACTVS3.370 CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3)C(O)=O)c5c(C)cccc5C
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1cccc(c1c2c(c(on2)C(C)C)COc3ccc(cc3)c4ccc5cc(ncc5c4)C(=O)O)C
InChIInChI1.03 InChI=1S/C31H28N2O4/c1-18(2)30-26(29(33-37-30)28-19(3)6-5-7-20(28)4)17-36-25-12-10-21(11-13-25)22-8-9-23-15-27(31(34)35)32-16-24(23)14-22/h5-16,18H,17H2,1-4H3,(H,34,35)
InChIKeyInChI1.03 DWPOYLMUSLXOEM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 53346488