METHYL 2-[[3-[[[4-(ACETYLAMINO)PHENYL]AMINO]CARBONYL]-2-HYDROXY-1-NAPHTHYL]AZO]-4-[[(2,3-DICHLOROPHENYL)AMINO]CARBONYL]BENZOATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0070100

Structure

InChI Key QLIKMYHDFVXMAH-UHFFFAOYSA-N
Smiles O=C(OC)C1=CC=C(C=C1N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(C=C4)NC(=O)C)C(=O)NC=5C=CC=C(Cl)C5Cl
InChI
InChI=1/C34H25Cl2N5O6/c1-18(42)37-21-11-13-22(14-12-21)38-33(45)25-16-19-6-3-4-7-23(19)30(31(25)43)41-40-28-17-20(10-15-24(28)34(46)47-2)32(44)39-27-9-5-8-26(35)29(27)36/h3-17,43H,1-2H3,(H,37,42)(H,38,45)(H,39,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H25Cl2N5O6
Molecular Weight 669.12
AlogP 9.55
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 165.53
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 64484-88-4
NORMAN SUSDAT
CONTENTS