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Summary Geometry Related PDB entries

4JI

Summary

Name:	N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide
Formula:	C23 H27 N O6
Formal charge:	0
Formula weight:	413.464 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[2-[2-[(~{E})-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H27NO6/c1-15(25)24-11-10-16-13-22(29-4)23(30-5)14-19(16)20(26)8-6-17-12-18(27-2)7-9-21(17)28-3/h6-9,12-14H,10-11H2,1-5H3,(H,24,25)/b8-6+
InChIKey	InChI	1.03	LAUMQBPBNOMJLM-SOFGYWHQSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
SMILES	CACTVS	3.385	COc1ccc(OC)c(C=CC(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)NCCc1cc(c(cc1C(=O)/C=C/c2cc(ccc2OC)OC)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCCc1cc(c(cc1C(=O)C=Cc2cc(ccc2OC)OC)OC)OC

221371

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