2-(4-chlorophenoxy)benzonitrile

ID: ALA2270120

Cas Number: 146537-85-1

PubChem CID: 14130701

Max Phase: Preclinical

Molecular Formula: C13H8ClNO

Molecular Weight: 229.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccccc1Oc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C13H8ClNO/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8H

Standard InChI Key:  OAKRNCISUVTPPE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   19.0911   -9.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0900   -9.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8022  -10.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5160   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5131   -9.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8004   -8.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2193   -8.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9327   -9.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324   -9.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6449  -10.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3562   -9.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3505   -9.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6374   -8.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0701  -10.3142    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7937   -7.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7913   -7.0532    0.0000 N   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
 11 14  1  0
 15 16  3  0
  6 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270120

   2-(4-Chlorophenoxy)benzonitrile

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: 229.67

Molecular Weight (Monoisotopic): 229.0294

AlogP: 4.00

#Rotatable Bonds: 2

Polar Surface Area: 33.02

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -1.42

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