[4-(1,1-Dimethyl-prop-2-ynyloxy)phenyl]-acetic Acid Methyl Ester

ID: ALA2229467

PubChem CID: 76325986

Max Phase: Preclinical

Molecular Formula: C14H16O3

Molecular Weight: 232.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H16O3/c1-5-14(2,3)17-12-8-6-11(7-9-12)10-13(15)16-4/h1,6-9H,10H2,2-4H3

Standard InChI Key:  MCMFRUJSEDTFGY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.9263   -1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3328   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156   -0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -3.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241   -4.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337   -3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9309   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2223   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199   -1.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3481   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239   -4.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161   -5.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159   -6.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085   -4.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081   -6.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  1  1  0
  1 11  1  0
 11 12  3  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229467

   Methyl 2-[4-(2-methylbut-3-yn-2-yloxy)phenyl]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: 232.28

Molecular Weight (Monoisotopic): 232.1099

AlogP: 2.19

#Rotatable Bonds: 4

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: 2.52

CX LogD: 2.52

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.59

Np Likeness Score: -0.16

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