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

ID: ALA2261175

PubChem CID: 76322981

Max Phase: Preclinical

Molecular Formula: C13H18O4

Molecular Weight: 238.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H18O4/c1-4-7-16-13(14)9-17-11-6-5-10(2)8-12(11)15-3/h5-6,8H,4,7,9H2,1-3H3

Standard InChI Key:  AABRFKSHOOOQFK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7027  -28.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015  -29.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164  -30.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328  -29.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299  -28.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145  -28.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867  -30.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726  -29.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578  -30.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432  -29.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567  -30.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418  -28.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428  -28.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554  -28.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162  -30.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016  -31.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540  -27.6631    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
M  END

Alternative Forms

1. Parent:

   

   ALA2261175

   Propyl 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: 238.28

Molecular Weight (Monoisotopic): 238.1205

AlogP: 2.34

#Rotatable Bonds: 6

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: 2.67

CX LogD: 2.67

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: -0.82

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