3-(1,1-Dimethylprop-2-ynyloxy)benzoic Acid Methyl Ester

ID: ALA2229466

PubChem CID: 76333229

Max Phase: Preclinical

Molecular Formula: C13H14O3

Molecular Weight: 218.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CC(C)(C)Oc1cccc(C(=O)OC)c1

Standard InChI:  InChI=1S/C13H14O3/c1-5-13(2,3)16-11-8-6-7-10(9-11)12(14)15-4/h1,6-9H,2-4H3

Standard InChI Key:  XSNFALRVIDBZBD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   13.4627  -26.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650  -23.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715  -22.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7543  -22.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7558  -25.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547  -25.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1724  -25.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1696  -25.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4610  -24.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4585  -23.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8753  -23.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5868  -24.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8808  -26.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8820  -27.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5904  -27.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5878  -25.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  4  1  0
  5  6  2  0
  6  1  1  0
  1  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  3  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229466

   Methyl 3-[(1,1-dimethylprop-2-yn-1-yl)oxy]benzoate

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: 218.25

Molecular Weight (Monoisotopic): 218.0943

AlogP: 2.26

#Rotatable Bonds: 3

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: 2.74

CX LogD: 2.74

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: -0.44

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