n-Amyl phenoxyacetate

ID: ALA2259653

Cas Number: 74525-52-3

PubChem CID: 3018520

Max Phase: Preclinical

Molecular Formula: C13H18O3

Molecular Weight: 222.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCOC(=O)COc1ccccc1

Standard InChI:  InChI=1S/C13H18O3/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3

Standard InChI Key:  ALEKBMQVKFWMOR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   19.0777  -17.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0764  -18.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7913  -18.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5077  -18.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5049  -17.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7895  -16.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3617  -18.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6475  -18.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9328  -18.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181  -18.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9316  -19.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2166  -17.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5014  -16.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999  -16.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7848  -15.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7832  -14.9380    0.0000 C   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
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2259653

   N-AMYL PHENOXYACETATE

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: 222.28

Molecular Weight (Monoisotopic): 222.1256

AlogP: 2.80

#Rotatable Bonds: 7

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: -0.64

References

1. Jimenez F, Cruz MdC, Zuniga C, Martinez MA, Chamorro G, Diaz F, Tamariz J.  (2010)  Aryloxyacetic esters structurally related to -Asarone as potential antifungal agents,  19  (1): [10.1007/s00044-009-9170-3]

Source

Source(1):

• Scientific Literature