2-(3-TERT-BUTYL-4-HYDROXYPHENOXY)-N-[4-CHLORO-3-[[4,5-DIHYDRO-4-(1-NAPHTHYLAZO)-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]MYRISTAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70886535

Structure

InChI Key RHQHOPSBCPLMEI-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(Cl)C(=C1)NC2=NN(C(=O)C2N=NC3=CC=CC=4C=CC=CC34)C=5C(Cl)=CC(Cl)=CC5Cl)C(OC6=CC=C(O)C(=C6)C(C)(C)C)CCCCCCCCCCCC
InChI
InChI=1/C49H54Cl4N6O4/c1-5-6-7-8-9-10-11-12-13-14-22-43(63-34-24-26-42(60)36(30-34)49(2,3)4)47(61)54-33-23-25-37(51)41(29-33)55-46-44(57-56-40-21-17-19-31-18-15-16-20-35(31)40)48(62)59(58-46)45-38(52)27-32(50)28-39(45)53/h15-21,23-30,43-44,60H,5-14,22H2,1-4H3,(H,54,61)(H,55,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H54Cl4N6O4
Molecular Weight 930.3
AlogP 15.54
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 19.0
Polar Surface Area 131.47
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 63089-83-8
NORMAN SUSDAT
CONTENTS