2-[4-(TERT-BUTYL)-2-CYCLOPENTYLPHENOXY]-1-METHYLETHYL [4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]CARBAMATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70996663

Structure

InChI Key KSNIHZDEEVGMEJ-UHFFFAOYSA-N
Smiles O=C(OC(C)COC1=CC=C(C=C1C2CCCC2)C(C)(C)C)NC3=CC=C(Cl)C(=C3)NC4=NN(C(=O)C4)C=5C(Cl)=CC(Cl)=CC5Cl
InChI
InChI=1/C34H36Cl4N4O4/c1-19(18-45-29-12-9-21(34(2,3)4)13-24(29)20-7-5-6-8-20)46-33(44)39-23-10-11-25(36)28(16-23)40-30-17-31(43)42(41-30)32-26(37)14-22(35)15-27(32)38/h9-16,19-20H,5-8,17-18H2,1-4H3,(H,39,44)(H,40,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H36Cl4N4O4
Molecular Weight 704.15
AlogP 10.26
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 95.75
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 75202-23-2
NORMAN SUSDAT
CONTENTS