2-((3-(4-(2-HYDROXY-3-METHOXY-5-((4-METHOXYPHENYL)DIAZENYL)BENZYLIDENEAMINO)PHENOXY)PHENYLIMINO)METHYL)-6-METHOXY-4-((4-METHOXYPHENYL)DIAZENYL)PHENOL

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key AYSAOWGDUASNOQ-YKPSVTIPSA-N
Smiles COc1ccc(cc1)N=Nc2cc(OC)c(O)c(\C=N\c3ccc(Oc4cccc(c4)\N=C\c5cc(cc(OC)c5O)N=Nc6ccc(OC)cc6)cc3)c2
InChI
InChI=1S/C42H36N6O7/c1-51-35-14-10-30(11-15-35)45-47-33-20-27(41(49)39(23-33)53-3)25-43-29-8-18-37(19-9-29)55-38-7-5-6-32(22-38)44-26-28-21-34(24-40(54-4)42(28)50)48-46-31-12-16-36(52-2)17-13-31/h5-26,49-50H,1-4H3/b43-25+,44-26+,47-45+,48-46+

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H36N6O7
Molecular Weight 736.77
AlogP 10.77
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 160.77
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 55.0

Cross References

Resources Reference
ChEMBL CHEMBL2235744
CONTENTS