1-(2,4-difluorophenoxy)-2,4-dinitrobenzene

ID: ALA4799413

PubChem CID: 39743077

Max Phase: Preclinical

Molecular Formula: C12H6F2N2O5

Molecular Weight: 296.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H6F2N2O5/c13-7-1-3-11(9(14)5-7)21-12-4-2-8(15(17)18)6-10(12)16(19)20/h1-6H

Standard InChI Key:  PGMZQTUMNAUXSM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   14.1220   -8.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1208   -9.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8289  -10.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5385   -9.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357   -8.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271   -8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2469  -10.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414   -8.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9506   -8.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2383   -7.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2482  -10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5398  -11.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -12.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2496  -12.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9590  -12.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9546  -11.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4159   -8.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4157   -7.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7083   -8.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -10.9832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2520  -13.4416    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  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  9  1  0
  8 10  2  0
  5  8  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  1  0
 17 19  2  0
  1 17  1  0
 16 20  1  0
 14 21  1  0
M  CHG  4   8   1   9  -1  17   1  18  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4799413

   1-(2,4-Difluorophenoxy)-2,4-dinitrobenzene

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 296.19

Molecular Weight (Monoisotopic): 296.0245

AlogP: 3.57

#Rotatable Bonds: 4

Polar Surface Area: 95.51

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -1.67

References

1. Makley LN,Johnson OT,Ghanakota P,Rauch JN,Osborn D,Wu TS,Cierpicki T,Carlson HA,Gestwicki JE.  (2021)  Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods.,  34  [PMID:33549906] [10.1016/j.bmc.2020.115990]

Source

Source(1):

• Scientific Literature