2,4-BIS[(4-METHYLENE-5-OXO-2-(4-PHENYLPHENYL)TETRAHYDROFURAN-2-YL)METHYL]-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE

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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 HDPVQWVKODQOIF-UHFFFAOYSA-N
Smiles C=C1CC(CN2N=CC(=O)N(CC3(CC(=C)C(=O)O3)c4ccc(cc4)c5ccccc5)C2=O)(OC1=O)c6ccc(cc6)c7ccccc7
InChI
InChI=1S/C39H31N3O6/c1-26-21-38(47-35(26)44,32-17-13-30(14-18-32)28-9-5-3-6-10-28)24-41-34(43)23-40-42(37(41)46)25-39(22-27(2)36(45)48-39)33-19-15-31(16-20-33)29-11-7-4-8-12-29/h3-20,23H,1-2,21-22,24-25H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H31N3O6
Molecular Weight 637.68
AlogP 6.54
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 105.58
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2260272
PubChem 76308372
CONTENTS