1-fluoro-4-(4-nitrophenoxy)benzene

ID: ALA4784519

Cas Number: 2561-25-3

PubChem CID: 142780

Product Number: N695896, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H8FNO3

Molecular Weight: 233.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C12H8FNO3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H

Standard InChI Key:  QJTHFMCXPLYBAK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   35.0842   -2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0830   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7911   -3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5007   -3.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4979   -2.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7893   -2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2091   -3.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9161   -3.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6212   -3.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3277   -3.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3269   -2.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6136   -2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9099   -2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3798   -2.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3796   -1.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6722   -2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0334   -2.3275    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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 14 16  2  0
  1 14  1  0
 11 17  1  0
M  CHG  2  14   1  15  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4784519

   1-(4-Fluorophenoxy)-4-nitrobenzene

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: 233.20

Molecular Weight (Monoisotopic): 233.0488

AlogP: 3.53

#Rotatable Bonds: 3

Polar Surface Area: 52.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -1.37

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