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

ID: ALA4784495

Cas Number: 1033-02-9

PubChem CID: 265715

Product Number: D178900, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H7FN2O5

Molecular Weight: 278.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H7FN2O5/c13-8-1-4-10(5-2-8)20-12-6-3-9(14(16)17)7-11(12)15(18)19/h1-7H

Standard InChI Key:  ZKMOMHWTRWMDBT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.9384   -8.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -9.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453  -10.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -9.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -8.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -8.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633  -10.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -8.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -8.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -7.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646  -11.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562  -11.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571  -12.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660  -12.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754  -12.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710  -11.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684  -13.4664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -8.5608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322   -7.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -8.9695    0.0000 O   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
 14 17  1  0
 18 19  1  0
 18 20  2  0
  1 18  1  0
M  CHG  4   8   1   9  -1  18   1  19  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4784495

   2,4-Dinitro-4'-fluorodiphenyl ether

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: 278.20

Molecular Weight (Monoisotopic): 278.0339

AlogP: 3.43

#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: 3.50

CX LogD: 3.50

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -1.48

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