n-Amyl 2-(2-methoxyphenoxy)acetate

ID: ALA2261179

PubChem CID: 76330184

Max Phase: Preclinical

Molecular Formula: C14H20O4

Molecular Weight: 252.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCOC(=O)COc1ccccc1OC

Standard InChI:  InChI=1S/C14H20O4/c1-3-4-7-10-17-14(15)11-18-13-9-6-5-8-12(13)16-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3

Standard InChI Key:  QVUBFSWAUPTCRN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   10.2443   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431   -3.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9579   -4.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6744   -3.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6715   -2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561   -2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5284   -4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142   -3.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994   -4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3848   -3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -5.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9577   -5.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431   -5.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785   -2.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609   -2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308   -0.5218    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 14  1  0
  3 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261179

   Pentyl 2-(2-methoxyphenoxy)acetate

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: 252.31

Molecular Weight (Monoisotopic): 252.1362

AlogP: 2.81

#Rotatable Bonds: 8

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: -0.46

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