4-Phenoxyphenoxyethyl cyanide

ID: ALA4539880

PubChem CID: 20379424

Max Phase: Preclinical

Molecular Formula: C15H13NO2

Molecular Weight: 239.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CCCOc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C15H13NO2/c16-11-4-12-17-13-7-9-15(10-8-13)18-14-5-2-1-3-6-14/h1-3,5-10H,4,12H2

Standard InChI Key:  HCLVLTLVXSYKEG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5978   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5967   -4.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3047   -4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0144   -4.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0115   -3.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3029   -3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7227   -4.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4298   -4.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1348   -4.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8414   -4.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8405   -3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1272   -3.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4236   -3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5471   -3.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2560   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625   -3.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6714   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3769   -3.8762    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
  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
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539880

   3-(p-Phenoxyphenoxy)propionitrile

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: 239.27

Molecular Weight (Monoisotopic): 239.0946

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 42.25

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -0.84

References

1. Chao MN, Lorenzo-Ocampo MV, Szajnman SH, Docampo R, Rodriguez JB..  (2019)  Further insights of selenium-containing analogues of WC-9 against Trypanosoma cruzi.,  27  (7): [PMID:30808607] [10.1016/j.bmc.2019.02.039]

Source

Source(1):

• Scientific Literature