871

2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile

Created: 2017-01-10
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count46
Aromatic Bond Count12
2D diagram of 871

Chemical Component Summary

Name2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile
Synonyms[4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile
Systematic Name (OpenEye OEToolkits)2-[4-(1,3-dihydroisoindol-2-ylcarbonyl)-5-oxidanyl-2-propan-2-yl-phenyl]ethanenitrile
FormulaC20 H20 N2 O2
Molecular Weight320.385
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c13ccccc1CN(C(c2cc(C(C)C)c(CC#N)cc2O)=O)C3
SMILESCACTVS3.385CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2
SMILESOpenEye OEToolkits2.0.6CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2
Canonical SMILESCACTVS3.385 CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3C2
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2
InChIInChI1.03 InChI=1S/C20H20N2O2/c1-13(2)17-10-18(19(23)9-14(17)7-8-21)20(24)22-11-15-5-3-4-6-16(15)12-22/h3-6,9-10,13,23H,7,11-12H2,1-2H3
InChIKeyInChI1.03 BZEHHGZKLNMDRW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 131955111