1-chloro-4-(4-nitrophenoxy)benzene

ID: ALA2270116

Cas Number: 1836-74-4

PubChem CID: 15786

Product Number: W133161, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H8ClNO3

Molecular Weight: 249.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H8ClNO3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H

Standard InChI Key:  GDEZSMXXDMVYHT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   17.3948   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3937   -4.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1018   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8114   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8086   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1000   -3.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5147   -3.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2240   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2237   -4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9321   -4.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6393   -4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6336   -3.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9246   -3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3493   -4.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0550   -4.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3535   -5.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6857   -4.6820    0.0000 Cl  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
  5  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  2  0
 14 16  1  0
 11 14  1  0
  2 17  1  0
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2270116

   1-Chloro-4-(4-nitrophenoxy)benzene

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: 249.65

Molecular Weight (Monoisotopic): 249.0193

AlogP: 4.04

#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: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.61

Np Likeness Score: -1.24

References

1. Xu H, Jian KZ, Guan Q, Ye F, Lv M..  (2007)  Antifungal activity of some diaryl ethers.,  55  (12): [PMID:18057754] [10.1248/cpb.55.1755]

Source

Source(1):

• Scientific Literature