potassium methyl 1-(2-(2,4-dichlorophenoxy)acetoxy)butylphosphonate

ID: ALA2271093

PubChem CID: 23706227

Max Phase: Preclinical

Molecular Formula: C13H16Cl2KO6P

Molecular Weight: 371.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])OC.[K+]

Standard InChI:  InChI=1S/C13H17Cl2O6P.K/c1-3-4-13(22(17,18)19-2)21-12(16)8-20-11-6-5-9(14)7-10(11)15;/h5-7,13H,3-4,8H2,1-2H3,(H,17,18);/q;+1/p-1

Standard InChI Key:  CLYGXNOGHCWSHC-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
   15.4647  -27.0168    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
   16.3480  -25.8117    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9352  -26.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7476  -26.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6881  -25.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870  -26.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3950  -27.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047  -26.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1018  -25.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932  -25.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8080  -25.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5172  -25.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2234  -25.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9327  -25.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2203  -24.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6388  -25.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6357  -24.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0537  -25.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5647  -26.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908  -24.6062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9789  -27.0599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3419  -24.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3388  -23.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  4  2  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16  2  1  0
 16 17  1  0
  2 18  2  0
  4 19  1  0
 10 20  1  0
  6 21  1  0
 17 22  1  0
 22 23  1  0
M  CHG  2   1   1   3  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 371.15

Molecular Weight (Monoisotopic): 370.0140

AlogP: 3.87

#Rotatable Bonds: 8

Polar Surface Area: 82.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.43

CX Basic pKa: ┄

CX LogP: 3.09

CX LogD: 0.79

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.55

Np Likeness Score: -0.66

References

1. He H, Chen T, Li Y.  (2007)  Synthesis and herbicidal activity of alkyl 1-(3-trifluoromethylphenoxyacetoxy)-1-substituted methylphosphonates,  32  (1): [10.1584/jpestics.G06-05]

Source

Source(1):

• Scientific Literature