4-Chlorophenyl 2-(2-methoxy-4-methylphenoxy)acetate

ID: ALA2261177

PubChem CID: 76326532

Max Phase: Preclinical

Molecular Formula: C16H15ClO4

Molecular Weight: 306.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)ccc1OCC(=O)Oc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C16H15ClO4/c1-11-3-8-14(15(9-11)19-2)20-10-16(18)21-13-6-4-12(17)5-7-13/h3-9H,10H2,1-2H3

Standard InChI Key:  WVJWQOYXONPNIM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   18.7538  -29.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7527  -30.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4681  -30.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1853  -30.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1825  -29.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4663  -29.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0373  -30.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3224  -30.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6069  -30.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916  -30.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6058  -31.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8960  -29.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4679  -31.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7527  -32.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1743  -29.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8853  -29.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5954  -29.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5957  -28.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8799  -28.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1728  -28.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8768  -27.2135    0.0000 Cl  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 16  1  0
  5 12  1  0
  3 13  1  0
 13 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261177

   (4-Chlorophenyl) 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: 306.75

Molecular Weight (Monoisotopic): 306.0659

AlogP: 3.64

#Rotatable Bonds: 5

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: 4.06

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -1.07

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