(E)-METHYL 2-(2-((2-(1-ACETYL-5-(3,4-DIMETHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENOXY)METHYL)PHENYL)-3-METHOXYACRYLATE

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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 RESMOQOTZIHMRY-NCELDCMTSA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1COc2ccccc2C3=NN(C(C3)c4ccc(OC)c(OC)c4)C(=O)C
InChI
InChI=1S/C31H32N2O7/c1-20(34)33-27(21-14-15-29(37-3)30(16-21)38-4)17-26(32-33)24-12-8-9-13-28(24)40-18-22-10-6-7-11-23(22)25(19-36-2)31(35)39-5/h6-16,19,27H,17-18H2,1-5H3/b25-19+

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H32N2O7
Molecular Weight 544.59
AlogP 4.03
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 95.89
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2251398
PubChem 25158650
CONTENTS