2-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-N-[4-[[[(4-CYANOPHENYL)AMINO]CARBONYL]AMINO]-5-HYDROXY-2-(2-PHENOXYETHOXY)PHENYL]HEXANAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40917981

Structure

InChI Key LBNAYSTUYDHVSD-UHFFFAOYSA-N
Smiles N#CC1=CC=C(C=C1)NC(=O)NC=2C=C(OCCOC=3C=CC=CC3)C(=CC2O)NC(=O)C(OC4=CC=C(C=C4C(C)(C)CC)C(C)(C)CC)CCCC
InChI
InChI=1/C44H54N4O6/c1-8-11-17-39(54-38-23-20-31(43(4,5)9-2)26-34(38)44(6,7)10-3)41(50)47-36-27-37(49)35(48-42(51)46-32-21-18-30(29-45)19-22-32)28-40(36)53-25-24-52-33-15-13-12-14-16-33/h12-16,18-23,26-28,39,49H,8-11,17,24-25H2,1-7H3,(H,47,50)(H2,46,48,51)

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H54N4O6
Molecular Weight 734.4
AlogP 10.98
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 18.0
Polar Surface Area 148.92
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 93783-18-7
NORMAN SUSDAT
PubChem 3022355
CONTENTS