2-(3-PENTADECYLPHENOXY)ETHYL [4-[[4,5-DIHYDRO-4-[(4-METHOXYPHENYL)AZO]-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

Structure

InChI Key SGSWOVJPIPGGEE-UHFFFAOYSA-N
Smiles O=C(OCCOC1=CC=CC(=C1)CCCCCCCCCCCCCCC)NC2=CC=C(C=C2)NC3=NN(C(=O)C3N=NC4=CC=C(OC)C=C4)C=5C(Cl)=CC(Cl)=CC5Cl
InChI
InChI=1/C46H55Cl3N6O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-33-18-16-19-39(30-33)59-28-29-60-46(57)51-36-22-20-35(21-23-36)50-44-42(53-52-37-24-26-38(58-2)27-25-37)45(56)55(54-44)43-40(48)31-34(47)32-41(43)49/h16,18-27,30-32,42H,3-15,17,28-29H2,1-2H3,(H,50,54)(H,51,57)

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H55Cl3N6O5
Molecular Weight 876.33
AlogP 13.84
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 24.0
Polar Surface Area 126.21
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 33952-87-3
NORMAN SUSDAT
CONTENTS