3-(2,6-DICHLORO-4-NITROPHENYL)2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-HYDROQUINAZOLIN-4-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 SZHQTPLLMBXIFO-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(Cl)c(N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl)c(Cl)c1
InChI
InChI=1S/C36H21Cl4N5O4/c37-26-10-4-1-7-22(26)33-41-30-12-6-3-9-24(30)35(46)43(33)16-15-20-13-14-31-25(17-20)36(47)44(34(42-31)23-8-2-5-11-27(23)38)32-28(39)18-21(45(48)49)19-29(32)40/h1-14,17-19H,15-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H21Cl4N5O4
Molecular Weight 729.4
AlogP 9.6
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 111.16
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2238511
PubChem 71597854
CONTENTS