R6B

(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid

Created:2020-09-03
Last modified:  2021-02-17

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count55
Aromatic Bond Count12
2D diagram of R6B

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Chemical Component Summary

Name(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
Systematic Name (OpenEye OEToolkits)(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
FormulaC23 H27 N O2
Molecular Weight349.466
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3
SMILESOpenEye OEToolkits2.0.7CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)C=CC(=O)O)(C)C
Canonical SMILESCACTVS3.385 CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(\C=C\C(O)=O)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)/C=C/C(=O)O)(C)C
InChIInChI1.03 InChI=1S/C23H27NO2/c1-16(2)24-14-13-23(3,4)20-15-19(10-11-21(20)24)18-8-5-17(6-9-18)7-12-22(25)26/h5-12,15-16H,13-14H2,1-4H3,(H,25,26)/b12-7+
InChIKeyInChI1.03 CBXGBVMKROHWAL-KPKJPENVSA-N

Related Resource References

Resource NameReference
PubChem 134249191