2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-[4-[[[(4-CYANOPHENYL)AMINO]CARBONYL]AMINO]-3,6-DIOXOCYCLOHEXA-1,4-DIEN-1-YL]HEXANAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80915683

Structure

InChI Key LQSMXDMVIXNJEY-UHFFFAOYSA-N
Smiles N#CC1=CC=C(C=C1)NC(=O)NC2=CC(=O)C(=CC2=O)NC(=O)C(OC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC)CCCC
InChI
InChI=1/C36H44N4O5/c1-8-11-12-32(45-31-18-15-24(35(4,5)9-2)19-26(31)36(6,7)10-3)33(43)39-27-20-30(42)28(21-29(27)41)40-34(44)38-25-16-13-23(22-37)14-17-25/h13-21,32H,8-12H2,1-7H3,(H,39,43)(H2,38,40,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H44N4O5
Molecular Weight 612.33
AlogP 7.77
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 144.37
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 94313-65-2
NORMAN SUSDAT
PubChem 3024302
CONTENTS