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(E)-4-tert-butoxy-4-oxobut-2-en-2-yl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate ID: ALA2228780
PubChem CID: 56654884
Max Phase: Preclinical
Molecular Formula: C22H19ClF3NO7
Molecular Weight: 501.84
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C/C(=C\C(=O)OC(C)(C)C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C22H19ClF3NO7/c1-12(9-19(28)34-21(2,3)4)32-20(29)15-11-14(6-7-17(15)27(30)31)33-18-8-5-13(10-16(18)23)22(24,25)26/h5-11H,1-4H3/b12-9+
Standard InChI Key: GQPGXBKABVUGCP-FMIVXFBMSA-N
Molfile:
RDKit 2D
34 35 0 0 0 0 0 0 0 0999 V2000
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2.6719 -8.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3799 -8.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 -8.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0868 -7.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 -7.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 -7.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9650 -6.4964 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 -7.7223 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -7.0988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7929 -7.3071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7979 -8.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5050 -8.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2100 -8.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9166 -8.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9158 -7.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2024 -7.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4988 -7.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6248 -8.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6256 -9.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 -8.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0402 -8.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7474 -8.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0411 -9.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4556 -8.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1629 -8.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4565 -9.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8710 -8.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6265 -7.3052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6241 -6.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3354 -7.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8719 -9.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5783 -8.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6582 -9.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
1 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
5 11 1 0
4 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
15 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
23 25 1 0
25 26 1 0
25 27 2 0
26 28 1 0
29 30 2 0
29 31 1 0
16 29 1 0
28 32 1 0
28 33 1 0
28 34 1 0
M CHG 2 29 1 31 -1
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 501.84Molecular Weight (Monoisotopic): 501.0802AlogP: 6.46#Rotatable Bonds: 6Polar Surface Area: 104.97Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 6.34CX LogD: 6.34Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.15Np Likeness Score: -0.85
References 1. Yu H, Yang H, Cui D, Lv L, Li B.. (2011) Synthesis and herbicidal activity of diphenyl ether derivatives containing unsaturated carboxylates., 59 (21): [PMID:21958315 ] [10.1021/jf2039444 ]