2-(2,6-DIFLUOROPHENYL)-4-(2-METHYL-4-OCTYLPHENYL)-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 HTULNQDSIKQNGB-UHFFFAOYSA-N
Smiles CCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(C)c1
InChI
InChI=1S/C24H29F2NO/c1-3-4-5-6-7-8-10-18-13-14-19(17(2)15-18)22-16-28-24(27-22)23-20(25)11-9-12-21(23)26/h9,11-15,22H,3-8,10,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29F2NO
Molecular Weight 385.49
AlogP 7.95
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 21.59
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2271576
PubChem 15008036
CONTENTS