methyl 4-(2-methylbut-3-yn-2-yloxy)benzoate

ID: ALA2229455

Cas Number: 118585-44-7

PubChem CID: 11830920

Max Phase: Preclinical

Molecular Formula: C13H14O3

Molecular Weight: 218.25

Molecule Type: Small molecule

Names and Identifiers

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

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

Standard InChI Key:  BBRYCTNWHJLNDU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.3882  -26.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751  -27.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762  -28.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610  -28.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631  -28.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904  -24.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969  -23.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797  -23.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813  -25.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801  -26.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978  -26.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950  -25.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864  -25.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840  -24.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008  -24.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122  -24.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  7  6  1  0
  6  8  1  0
  9 10  2  0
 10  1  1  0
  1 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14  6  1  0
  6 15  1  0
 15 16  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229455

   Benzoic acid, 4-[(1,1-dimethyl-2-propynyl)oxy]-, methyl ester

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: -0.23

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