Methyl 2-(2-methoxyphenoxy)acetate

ID: ALA2261178

Cas Number: 38768-62-6

PubChem CID: 4779099

Max Phase: Preclinical

Molecular Formula: C10H12O4

Molecular Weight: 196.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)COc1ccccc1OC

Standard InChI:  InChI=1S/C10H12O4/c1-12-8-5-3-4-6-9(8)14-7-10(11)13-2/h3-6H,7H2,1-2H3

Standard InChI Key:  PLUNZAAMLREFFX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.5318   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618   -2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -3.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -2.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -3.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -3.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -4.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -1.8316    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
M  END

Alternative Forms

1. Parent:

   

   ALA2261178

   Methyl 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: 196.20

Molecular Weight (Monoisotopic): 196.0736

AlogP: 1.25

#Rotatable Bonds: 4

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: 1.28

CX LogD: 1.28

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: -0.65

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