(E)-diethyl 3-bromo-4-fluorostyrylphosphonate

ID: ALA4079626

PubChem CID: 137651992

Max Phase: Preclinical

Molecular Formula: C12H15BrFO3P

Molecular Weight: 337.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(/C=C/c1ccc(F)c(Br)c1)OCC

Standard InChI:  InChI=1S/C12H15BrFO3P/c1-3-16-18(15,17-4-2)8-7-10-5-6-12(14)11(13)9-10/h5-9H,3-4H2,1-2H3/b8-7+

Standard InChI Key:  DBJIZISRDNOHRE-BQYQJAHWSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   30.3896  -10.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1041   -9.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8186  -10.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.5331   -9.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8186  -11.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8105   -9.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6751   -9.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0920   -8.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0839   -8.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2476  -10.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9621   -9.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6800   -8.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9663   -8.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2508   -8.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2535   -9.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9677  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5404  -10.1898    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   27.5358   -8.5339    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
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4079626

   ---

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: 337.12

Molecular Weight (Monoisotopic): 335.9926

AlogP: 4.83

#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: 3.76

CX LogD: 3.76

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -0.47

References

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

Source

Source(1):

• Scientific Literature