(2E,2'E)-1,1'-(PIPERAZINE-1,4-DIYL)BIS(3-(3,4,5-TRIMETHOXYPHENYL)PROP-2-EN-1-ONE)

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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 PHBFAEGGBMUDPF-FIFLTTCUSA-N
Smiles COc1cc(\C=C\C(=O)N2CCN(CC2)C(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)cc(OC)c1OC
InChI
InChI=1S/C28H34N2O8/c1-33-21-15-19(16-22(34-2)27(21)37-5)7-9-25(31)29-11-13-30(14-12-29)26(32)10-8-20-17-23(35-3)28(38-6)24(18-20)36-4/h7-10,15-18H,11-14H2,1-6H3/b9-7+,10-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H34N2O8
Molecular Weight 526.58
AlogP 2.96
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 96.0
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL1716478
PubChem 6391326
ZINC ZINC12562626
CONTENTS