
 MLS000714572

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M  END

>  <Chemical Name>
MLS000714572

>  <PubChem CID>
5770966

>  <Formula>
C22H30N2O6

>  <Molecular Weight>
418.490000

>  <IUPAC Name>
(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxobut-2-enamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COCCN(CC(=O)NC1CCCCC1)C(=O)C=CC(=O)C2=C(C=C(C=C2)OC)O

>  <Isomeric SMILES>
COCCN(CC(=O)NC1CCCCC1)C(=O)/C=C/C(=O)C2=C(C=C(C=C2)OC)O

>  <InChI Std. ID>
InChI=1S/C22H30N2O6/c1-29-13-12-24(15-21(27)23-16-6-4-3-5-7-16)22(28)11-10-19(25)18-9-8-17(30-2)14-20(18)26/h8-11,14,16,26H,3-7,12-13,15H2,1-2H3,(H,23,27)/b11-10+

>  <InChI Key>
AGSSSXPKNBFAAT-ZHACJKMWSA-N

