compound 0281841

Properties Image MNX_ID MNXM1175990 reference envipathM:...5698c9c2c44a formula C22H20BrNO4 global charge 0 mol weight 442.309 InChIKey YNHXPPSJBQSYLB-UHFFFAOYSA-N InChI InChI=1S/C22H20BrNO4/c1-22(14-25)18(10-11-23)20(22)21(26)28-19(13-24)15-6-5-9-17(12-15)27-16-7-3-2-4-8-16/h2-12,18-20,25H,14H2,1H3 SMILES CC1(CO)C(C=CBr)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 MNX internals InChI (mnx) InChI=1/C22H20BrNO4/c1-22(14-25)18(10-11-23)20(22)21(26)28-19(13-24)15-6-5-9-17(12-15)27-16-7-3-2-4-8-16/h2-12,18-20,25H,14H2,1H3/b11-10?/t18?,19?,20?,22? SMILES (mnx) [CH3:1][C:22]1([CH2:14][OH:25])[CH:18]([CH:10]=[CH:11][Br:23])[CH:20]1[C:21](=[O:26])[O:28][CH:19]([C:13]#[N:24])[C:15]1=[CH:12][C:17]([O:27][C:16]2=[CH:7][CH:3]=[CH:2][CH:4]=[CH:8]2)=[CH:9][CH:5]=[CH:6]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0