3-[4-(1,1-Dimethylprop-2-ynyloxy)phenyl]propionic Acid Methyl Ester

ID: ALA2229458

PubChem CID: 76318724

Max Phase: Preclinical

Molecular Formula: C15H18O3

Molecular Weight: 246.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CC(C)(C)Oc1ccc(CCC(=O)OC)cc1

Standard InChI:  InChI=1S/C15H18O3/c1-5-15(2,3)18-13-9-6-12(7-10-13)8-11-14(16)17-4/h1,6-7,9-10H,8,11H2,2-4H3

Standard InChI Key:  PIUIBLKJPUWXQM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    8.4193  -26.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062  -27.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073  -27.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0942  -28.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1215  -23.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280  -22.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108  -22.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124  -25.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112  -25.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1289  -25.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1261  -25.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175  -24.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4150  -23.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8319  -23.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5434  -24.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3801  -28.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7953  -28.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7822  -29.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  6  5  1  0
  5  7  1  0
  8  9  2  0
  9  1  1  0
  1 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  3  0
  4 16  2  0
  4 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229458

   Methyl 3-[4-(2-methylbut-3-yn-2-yloxy)phenyl]propanoate

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: 246.31

Molecular Weight (Monoisotopic): 246.1256

AlogP: 2.58

#Rotatable Bonds: 5

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: 2.97

CX LogD: 2.97

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.59

Np Likeness Score: -0.01

References

1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO..  (2010)  New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana.,  58  (17): [PMID:20695429] [10.1021/jf101626g]

Source

Source(1):

• Scientific Literature