n-Propyl 2-(3-Methoxyphenoxy)acetate

ID: ALA2261180

PubChem CID: 76322982

Max Phase: Preclinical

Molecular Formula: C12H16O4

Molecular Weight: 224.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOC(=O)COc1cccc(OC)c1

Standard InChI:  InChI=1S/C12H16O4/c1-3-7-15-12(13)9-16-11-6-4-5-10(8-11)14-2/h4-6,8H,3,7,9H2,1-2H3

Standard InChI Key:  QWUFRLZOSWRAGH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   16.6726   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6713   -3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3862   -3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1025   -3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0997   -2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3843   -1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9566   -3.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2425   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5278   -3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132   -3.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266   -4.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8069   -2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0893   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0830   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8176   -3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8188   -4.4171    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
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261180

   Propyl 2-(3-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: 224.26

Molecular Weight (Monoisotopic): 224.1049

AlogP: 2.03

#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: 2.16

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -0.88

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