4-(4-BUTYLPHENYL)-2-(2,6-DIFLUOROPHENYL)-4,5-DIHYDROOXAZOLE

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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 PWFXAVUXGZSBMF-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)C2COC(=N2)c3c(F)cccc3F
InChI
InChI=1S/C19H19F2NO/c1-2-3-5-13-8-10-14(11-9-13)17-12-23-19(22-17)18-15(20)6-4-7-16(18)21/h4,6-11,17H,2-3,5,12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19F2NO
Molecular Weight 315.36
AlogP 5.64
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 21.59
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2271549
PubChem 76316022
CONTENTS