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

ID: ALA2261174

PubChem CID: 54941659

Max Phase: Preclinical

Molecular Formula: C13H18O4

Molecular Weight: 238.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)ccc1OCC(=O)OC(C)C

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

Standard InChI Key:  NHKYUUWDZMXPAF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   18.7610  -22.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7598  -23.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4747  -23.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1912  -23.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1882  -22.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4729  -21.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0451  -23.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3309  -23.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6161  -23.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9015  -23.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6150  -24.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9001  -22.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9012  -21.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6137  -21.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1848  -21.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4745  -24.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599  -24.8149    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
  3 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261174

   Propan-2-yl 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: 2.33

#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: 2.57

CX LogD: 2.57

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -0.96

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