(E)-diethyl 3,5-difluorostyrylphosphonate

ID: ALA4068830

PubChem CID: 132519328

Max Phase: Preclinical

Molecular Formula: C12H15F2O3P

Molecular Weight: 276.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(/C=C/c1cc(F)cc(F)c1)OCC

Standard InChI:  InChI=1S/C12H15F2O3P/c1-3-16-18(15,17-4-2)6-5-10-7-11(13)9-12(14)8-10/h5-9H,3-4H2,1-2H3/b6-5+

Standard InChI Key:  IFZOUUNZUHAMBH-AATRIKPKSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   20.5960  -19.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3104  -19.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0249  -19.9251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7394  -19.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0249  -20.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0168  -19.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8815  -19.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2983  -18.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2902  -17.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4538  -19.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1683  -19.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8865  -18.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1728  -18.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4573  -18.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4600  -19.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1742  -19.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7470  -19.9310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1732  -17.4491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 15 17  1  0
 13 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4068830

   ---

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: 276.22

Molecular Weight (Monoisotopic): 276.0727

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 35.53

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -0.32

References

1.  (2016)  7  (10): [10.1039/C6MD00300A]

Source

Source(1):

• Scientific Literature