ethyl 2-(3-methyl-4-propionylphenoxy)acetate

ID: ALA1669286

PubChem CID: 11499771

Max Phase: Preclinical

Molecular Formula: C14H18O4

Molecular Weight: 250.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)COc1ccc(C(=O)CC)c(C)c1

Standard InChI:  InChI=1S/C14H18O4/c1-4-13(15)12-7-6-11(8-10(12)3)18-9-14(16)17-5-2/h6-8H,4-5,9H2,1-3H3

Standard InChI Key:  CTNWGAIJDRZWEY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   14.8124   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6357   -4.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0464   -3.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6352   -3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088   -3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4017   -3.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5768   -3.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1621   -3.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1664   -4.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3414   -4.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8714   -3.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2841   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1091   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5218   -2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5214   -3.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3936   -2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3468   -2.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7595   -1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  3 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 13 15  2  0
  3  4  2  0
  5 16  1  0
  7  8  2  0
 14 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1669286

   Ethyl 2-(3-methyl-4-propanoylphenoxy)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: 250.29

Molecular Weight (Monoisotopic): 250.1205

AlogP: 2.53

#Rotatable Bonds: 6

Polar Surface Area: 52.60

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: 18

QED Weighted: 0.57

Np Likeness Score: -0.86

References

1. Bryant ZE, Janser RF, Jabarkhail M, Candelaria-Lyons MS, Romero BB, Van slambrouck S, Steelant WF, Janser I..  (2011)  Inhibitory effects of ethacrynic acid analogues lacking the α,β-unsaturated carbonyl unit and para-acylated phenols on human cancer cells.,  21  (3): [PMID:21227691] [10.1016/j.bmcl.2010.12.074]

Source

Source(1):

• Scientific Literature