
 MLS000701097

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M  END

>  <Chemical Name>
MLS000701097

>  <PubChem CID>
6072045

>  <Formula>
C25H26BrN3O3

>  <Molecular Weight>
496.405000

>  <IUPAC Name>
N-[(E)-1-[5-(4-bromophenyl)furan-2-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCNC(=O)C(=CC1=CC=C(O1)C2=CC=C(C=C2)Br)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CN(C)CCCNC(=O)/C(=C\C1=CC=C(O1)C2=CC=C(C=C2)Br)/NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H26BrN3O3/c1-29(2)16-6-15-27-25(31)22(28-24(30)19-7-4-3-5-8-19)17-21-13-14-23(32-21)18-9-11-20(26)12-10-18/h3-5,7-14,17H,6,15-16H2,1-2H3,(H,27,31)(H,28,30)/b22-17+

>  <InChI Key>
CELHVNGSELGNMX-OQKWZONESA-N

