BENZOIC ACID, 4-CHLORO-3-[[2-[4-ETHOXY-2,5-DIOXO-3-(PHENYLMETHYL)-1-IMIDAZOLIDINYL]-3-(4-METHOXYPHENYL)-1,3-DIOXOPROPYL]AMINO]-, DODECYL ESTER

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30887765

Structure

InChI Key NVLRSCZQQAVAPD-UHFFFAOYSA-O
Smiles CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccc(OC)cc2)[N+]2(Cc3ccccc3)C(OCC)C(=O)NC2=O)c1
InChI
InChI=1S/C41H50ClN3O8/c1-4-6-7-8-9-10-11-12-13-17-26-53-40(49)31-22-25-33(42)34(27-31)43-37(47)35(36(46)30-20-23-32(51-3)24-21-30)45(28-29-18-15-14-16-19-29)39(52-5-2)38(48)44-41(45)50/h14-16,18-25,27,35,39H,4-13,17,26,28H2,1-3H3,(H-,43,44,47,48,50)/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H51Cl1N3O8
Molecular Weight 748.34
AlogP 9.74
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 22.0
Polar Surface Area 144.08
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 70950-45-7
NORMAN SUSDAT
PubChem 57509066
CONTENTS