ODY

(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol

Created: 2019-06-21
Last modified:  2019-07-17

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count66
Aromatic Bond Count18
2D diagram of ODY
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Chemical Component Summary

Name(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[4-[2-[3-(fluoranylmethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2~{H}-chromen-8-ol
FormulaC28 H28 F N O4
Molecular Weight461.525
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C4(c1ccc(cc1)OCCN2CC(C2)CF)C(c3cc(ccc3)O)=C(c5c(O4)c(ccc5)O)C
SMILESCACTVS3.385CC1=C([CH](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
SMILESOpenEye OEToolkits2.0.7CC1=C(C(Oc2c1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O
Canonical SMILESCACTVS3.385 CC1=C([C@@H](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=C([C@@H](Oc2c1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O
InChIInChI1.03 InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1
InChIKeyInChI1.03 UEGMBSNOWSMURK-MHZLTWQESA-N

Related Resource References

Resource NameReference
PubChem 121409965