Diclofop

ID: ALA2288781

Cas Number: 40843-25-2

PubChem CID: 38687

Product Number: D349656, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H12Cl2O4

Molecular Weight: 327.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O

Standard InChI:  InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)

Standard InChI Key:  OOLBCHYXZDXLDS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.2497   -3.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -3.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -2.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -5.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -5.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -6.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -5.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -4.7377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -7.1719    0.0000 Cl  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
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 17 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288781

   (±)-Diclofop

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: 327.16

Molecular Weight (Monoisotopic): 326.0113

AlogP: 4.64

#Rotatable Bonds: 5

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.92

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -0.94

References

1. MATSUMOTO K, IDE K, HAYASE Y, TAKAHASHI T, TAKEDA R, HAYASHI Y.  (1996)  Selective Herbicidal Activity of 3, 5-Dichloropyridyloxy-phenoxypropionamidoxyacetic Acid Derivatives between Wheat and Wild Oat,  21  (2): [10.1584/jpestics.21.165]

Source

Source(1):

• Scientific Literature