3-((2,4-dichlorophenoxy)methyl)benzoic acid

ID: ALA4850008

Cas Number: 438465-22-6

PubChem CID: 4366362

Max Phase: Preclinical

Molecular Formula: C14H10Cl2O3

Molecular Weight: 297.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(COc2ccc(Cl)cc2Cl)c1

Standard InChI:  InChI=1S/C14H10Cl2O3/c15-11-4-5-13(12(16)7-11)19-8-9-2-1-3-10(6-9)14(17)18/h1-7H,8H2,(H,17,18)

Standard InChI Key:  PXHNPUIIITVOQE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   16.2557  -28.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2546  -29.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9626  -30.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6723  -29.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6695  -28.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9608  -28.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3756  -28.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0849  -28.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7910  -28.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4987  -28.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2044  -28.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2017  -27.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4875  -27.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7848  -27.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5479  -28.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5477  -27.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8403  -28.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9074  -27.2925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.0740  -27.3087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 14 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4850008

   3-[(2,4-Dichlorophenoxy)methyl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 297.14

Molecular Weight (Monoisotopic): 296.0007

AlogP: 4.27

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.02

CX Basic pKa: ┄

CX LogP: 4.41

CX LogD: 1.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -1.01

References

1.  (2020)  Modulators of mas-related g-protein receptor x4 and related products and methods, 

Source

Source(1):

• Patent Bioactivity Data