Isopropyl 4-methylphenoxyacetate

ID: ALA2261173

PubChem CID: 60643115

Max Phase: Preclinical

Molecular Formula: C12H16O3

Molecular Weight: 208.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCC(=O)OC(C)C)cc1

Standard InChI:  InChI=1S/C12H16O3/c1-9(2)15-12(13)8-14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

Standard InChI Key:  KNCWQVWBDLBZNU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.9276  -22.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9264  -23.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413  -24.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577  -23.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548  -22.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395  -22.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117  -24.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -23.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828  -24.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681  -23.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816  -24.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666  -22.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0678  -22.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803  -22.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514  -22.5241    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
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261173

   ISOPROPYL 4-METHYLPHENOXYACETATE

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: 208.26

Molecular Weight (Monoisotopic): 208.1099

AlogP: 2.33

#Rotatable Bonds: 4

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: 2.73

CX LogD: 2.73

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -1.16

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