2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-(4-METHOXY-2-NITROPHENYL)-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 XOWVPFCEMRVDAE-UHFFFAOYSA-N
Smiles COc1ccc(N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl)c(c1)[N+](=O)[O-]
InChI
InChI=1S/C37H25Cl2N5O5/c1-49-23-15-17-32(33(21-23)44(47)48)43-35(25-9-3-6-12-29(25)39)41-31-16-14-22(20-27(31)37(43)46)18-19-42-34(24-8-2-5-11-28(24)38)40-30-13-7-4-10-26(30)36(42)45/h2-17,20-21H,18-19H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H25Cl2N5O5
Molecular Weight 690.53
AlogP 8.26
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 120.39
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2237817
PubChem 71597564
CONTENTS