1-(dimethoxyphosphoryl)ethyl 2-phenoxyacetate

ID: ALA2270887

PubChem CID: 76330575

Max Phase: Preclinical

Molecular Formula: C12H17O6P

Molecular Weight: 288.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP(=O)(OC)C(C)OC(=O)COc1ccccc1

Standard InChI:  InChI=1S/C12H17O6P/c1-10(19(14,15-2)16-3)18-12(13)9-17-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3

Standard InChI Key:  HZANRKFQHVHYPM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   34.2023  -24.1319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.7896  -24.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6019  -24.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5425  -24.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5414  -24.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2494  -25.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9591  -24.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9562  -24.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2476  -23.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6624  -23.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3716  -24.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0778  -23.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7870  -24.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0747  -22.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4932  -23.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4901  -22.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9081  -23.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4191  -24.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1943  -25.5476    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
M  END

Alternative Forms

1. Parent:

   

   ALA2270887

   1-Dimethoxyphosphorylethyl 2-phenoxyacetate

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: 288.24

Molecular Weight (Monoisotopic): 288.0763

AlogP: 2.44

#Rotatable Bonds: 7

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: 1.50

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.57

Np Likeness Score: -0.60

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