1-(diethoxyphosphoryl)ethyl 2-(p-tolyloxy)acetate

ID: ALA2271090

PubChem CID: 76330586

Max Phase: Preclinical

Molecular Formula: C15H23O6P

Molecular Weight: 330.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C(C)OC(=O)COc1ccc(C)cc1

Standard InChI:  InChI=1S/C15H23O6P/c1-5-19-22(17,20-6-2)13(4)21-15(16)11-18-14-9-7-12(3)8-10-14/h7-10,13H,5-6,11H2,1-4H3

Standard InChI Key:  WGEBMURQBQVAFO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   37.7683  -14.5113    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   37.3555  -15.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1679  -15.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1084  -14.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1073  -15.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8153  -15.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5250  -15.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5222  -14.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8135  -14.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2283  -14.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9376  -14.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6437  -14.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3530  -14.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6406  -13.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0591  -14.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0561  -13.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4740  -14.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9850  -15.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7602  -15.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3992  -15.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3882  -15.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3477  -16.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  1  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15  1  1  0
 15 16  1  0
  1 17  2  0
  3 18  1  0
  2 19  1  0
  5 20  1  0
 18 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271090

   1-Diethoxyphosphorylethyl 2-(4-methylphenoxy)acetate

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: 330.32

Molecular Weight (Monoisotopic): 330.1232

AlogP: 3.53

#Rotatable Bonds: 9

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -0.65

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