3-((2-chlorophenoxy)methyl)-2-fluorobenzoic acid

ID: ALA4860758

PubChem CID: 107119665

Max Phase: Preclinical

Molecular Formula: C14H10ClFO3

Molecular Weight: 280.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(COc2ccccc2Cl)c1F

Standard InChI:  InChI=1S/C14H10ClFO3/c15-11-6-1-2-7-12(11)19-8-9-4-3-5-10(13(9)16)14(17)18/h1-7H,8H2,(H,17,18)

Standard InChI Key:  DZGIPBIUPRNVSI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   40.5527   -9.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5516  -10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2596  -10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9693  -10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9665   -9.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2578   -9.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8449   -9.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8447   -8.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1373   -9.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6726   -9.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3819   -9.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0880   -9.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7957   -9.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5014   -9.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4987   -8.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7845   -8.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0818   -8.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3709   -8.0635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   41.2554   -8.4729    0.0000 F   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
  1  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
  6 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860758

   3-[(2-Chlorophenoxy)methyl]-2-fluorobenzoic 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: 280.68

Molecular Weight (Monoisotopic): 280.0303

AlogP: 3.76

#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: 3.25

CX Basic pKa: ┄

CX LogP: 3.94

CX LogD: 0.51

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.93

Np Likeness Score: -1.09

References

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

Source

Source(1):

• Patent Bioactivity Data