3-HYDROXY-4-[[4-[6-[[2-HYDROXY-3-[(PHENYLAMINO)CARBONYL]NAPHTHYL]AZO]BENZOXAZOL-2-YL]-2-METHYLPHENYL]AZO]-N-PHENYLNAPHTHALENE-2-CARBOXAMIDE

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

Structure

InChI Key DJYUBRZHKRDCSU-UHFFFAOYSA-N
Smiles O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC=5N=C(OC5C4)C6=CC=C(N=NC7=C(O)C(=CC=8C=CC=CC87)C(=O)NC=9C=CC=CC9)C(=C6)C)=C2O
InChI
InChI=1/C48H33N7O5/c1-28-24-31(20-22-39(28)53-55-43-36-19-11-9-13-30(36)26-38(45(43)57)47(59)50-33-16-6-3-7-17-33)48-51-40-23-21-34(27-41(40)60-48)52-54-42-35-18-10-8-12-29(35)25-37(44(42)56)46(58)49-32-14-4-2-5-15-32/h2-27,56-57H,1H3,(H,49,58)(H,50,59)

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H33N7O5
Molecular Weight 787.25
AlogP 13.62
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 181.11
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 79832-55-6
NORMAN SUSDAT
CONTENTS