(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:  

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M  CHG  2  29   1  31  -1
M  END

Associated Targets(non-human)

Abutilon theophrasti (831 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Digitaria sanguinalis (1594 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Echinochloa crus-galli (3685 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 501.84Molecular Weight (Monoisotopic): 501.0802AlogP: 6.46#Rotatable Bonds: 6
Polar Surface Area: 104.97Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 6.34CX LogD: 6.34
Aromatic 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]

Source