2-(5-CHLORO-2-METHOXYPHENYL)-N-[4-[[[4-[(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AZO]-3-HYDROXY-2-NAPHTHYL]CARBONYL]AMINO]PHENYL]-2,3-DIHYDRO-1,3-DIOXO-1H-ISOINDOLE-5-CARBOXAMIDE

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

Structure

InChI Key PJACWBCCSMRVGN-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(C=C1)NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC=CC=5C(=O)C=6C=CC=CC6C(=O)C45)=C2O)C7=CC=C8C(=O)N(C(=O)C8=C7)C9=CC(Cl)=CC=C9OC
InChI
InChI=1/C47H28ClN5O8/c1-61-38-20-14-26(48)23-37(38)53-46(59)32-19-13-25(22-34(32)47(53)60)44(57)49-27-15-17-28(18-16-27)50-45(58)35-21-24-7-2-3-8-29(24)40(43(35)56)52-51-36-12-6-11-33-39(36)42(55)31-10-5-4-9-30(31)41(33)54/h2-23,56H,1H3,(H,49,57)(H,50,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H28ClN5O8
Molecular Weight 825.16
AlogP 9.7
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 183.9
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 85223-07-0
NORMAN SUSDAT
PubChem 3020554
CONTENTS