2-(2-CHLOROPHENYL)-6-{2-[2-(2-CHLOROPHENYL)-4-OXO(3-HYDROQUINAZOLIN-3-YL)]ETHYL}-3-(4-METHYL-2-NITROPHENYL)-3-HYDROQUINAZOLIN-4-ONE

/static/temp/default.svg Search structure
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 VMBKLDPMLITQEU-UHFFFAOYSA-N
Smiles Cc1ccc(N2C(=O)c3cc(CCN4C(=O)c5ccccc5N=C4c6ccccc6Cl)ccc3N=C2c7ccccc7Cl)c(c1)[N+](=O)[O-]
InChI
InChI=1S/C37H25Cl2N5O4/c1-22-14-17-32(33(20-22)44(47)48)43-35(25-9-3-6-12-29(25)39)41-31-16-15-23(21-27(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 C37H25Cl2N5O4
Molecular Weight 674.53
AlogP 8.76
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 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2237818
PubChem 71597980
CONTENTS