4-[(3-CHLORO-2-METHYLPHENYL)AZO]-N-[4-[[[4-[[[4-[(3-CHLORO-2-METHYLPHENYL)AZO]-3-HYDROXY-2-NAPHTHYL]CARBONYL]AMINO]PHENYL]AMINO]CARBONYL]PHENYL]-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069107

Structure

InChI Key JEHUFDCZTMGLEA-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(C=C1)NC(=O)C2=CC=3C=CC=CC3C(N=NC=4C=CC=C(Cl)C4C)=C2O)C5=CC=C(C=C5)NC(=O)C6=CC=7C=CC=CC7C(N=NC=8C=CC=C(Cl)C8C)=C6O
InChI
InChI=1/C49H35Cl2N7O5/c1-27-39(50)13-7-15-41(27)55-57-43-35-11-5-3-9-30(35)25-37(45(43)59)48(62)53-32-19-17-29(18-20-32)47(61)52-33-21-23-34(24-22-33)54-49(63)38-26-31-10-4-6-12-36(31)44(46(38)60)58-56-42-16-8-14-40(51)28(42)2/h3-26,59-60H,1-2H3,(H,52,61)(H,53,62)(H,54,63)

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H35Cl2N7O5
Molecular Weight 871.21
AlogP 14.3
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 180.69
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 56418-72-5
NORMAN SUSDAT
CONTENTS