DIMETHYL 2-[[1-[[[4-[[2-[[2-(METHOXYCARBONYL)PHENYL]AZO]-1,3-DIOXOBUTYL]AMINO]PHENYL]AMINO]CARBONYL]-2-OXOPROPYL]AZO]TEREPHTHALATE

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

Structure

InChI Key BCCHLRMBMFIGAS-UHFFFAOYSA-N
Smiles O=C(OC)C1=CC=C(C(=O)OC)C(N=NC(C(=O)NC2=CC=C(C=C2)NC(=O)C(N=NC=3C=CC=CC3C(=O)OC)C(=O)C)C(=O)C)=C1
InChI
InChI=1/C32H30N6O10/c1-17(39)26(37-35-24-9-7-6-8-22(24)31(44)47-4)28(41)33-20-11-13-21(14-12-20)34-29(42)27(18(2)40)38-36-25-16-19(30(43)46-3)10-15-23(25)32(45)48-5/h6-16,26-27H,1-5H3,(H,33,41)(H,34,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H30N6O10
Molecular Weight 658.2
AlogP 4.41
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 220.68
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 79102-66-2
NORMAN SUSDAT
PubChem 3018804
CONTENTS