n-Amyl 2-(2-methoxy-4-methylphenoxy)acetate

ID: ALA2261176

PubChem CID: 76319326

Max Phase: Preclinical

Molecular Formula: C15H22O4

Molecular Weight: 266.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCOC(=O)COc1ccc(C)cc1OC

Standard InChI:  InChI=1S/C15H22O4/c1-4-5-6-9-18-15(16)11-19-13-8-7-12(2)10-14(13)17-3/h7-8,10H,4-6,9,11H2,1-3H3

Standard InChI Key:  UVLFAQNCFYRAAP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   10.5443  -29.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432  -30.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2579  -31.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9744  -30.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9715  -29.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2561  -29.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283  -31.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142  -30.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3994  -31.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847  -30.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983  -31.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833  -29.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6844  -29.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970  -29.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577  -31.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432  -32.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956  -28.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1093  -28.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078  -27.4285    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
  5 13  1  0
 12 14  1  0
  3 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261176

   Pentyl 2-(2-methoxy-4-methylphenoxy)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: 266.34

Molecular Weight (Monoisotopic): 266.1518

AlogP: 3.12

#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: 3.56

CX LogD: 3.56

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.54

Np Likeness Score: -0.57

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