1-chloro-2-(4-nitrophenoxy)benzene

ID: ALA2270115

Cas Number: 2091-61-4

PubChem CID: 16408

Max Phase: Preclinical

Molecular Formula: C12H8ClNO3

Molecular Weight: 249.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccccc2Cl)cc1

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

Standard InChI Key:  YRXPWHHZVCKCLN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   10.2547   -3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536   -4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616   -4.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6713   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685   -3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9599   -2.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3746   -2.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0839   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0836   -4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920   -4.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4992   -4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4935   -3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7845   -2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2092   -4.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9149   -4.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2134   -5.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3797   -4.5696    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
  4 17  1  0
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2270115

   1-Chloro-2-(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: -1.38

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