2-chloro-4-(4-(trifluoromethyl)styryl)phenol

ID: ALA5205942

PubChem CID: 168295368

Max Phase: Preclinical

Molecular Formula: C15H10ClF3O

Molecular Weight: 298.69

Names and Identifiers

Canonical SMILES:  Oc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1Cl

Standard InChI:  InChI=1S/C15H10ClF3O/c16-13-9-11(5-8-14(13)20)2-1-10-3-6-12(7-4-10)15(17,18)19/h1-9,20H/b2-1+

Standard InChI Key:  SRQDXWXWZZFHHO-OWOJBTEDSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.1412    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -0.1511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    0.6732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    1.8018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    1.8018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
  9 14  1  0
 12 15  1  0
 11 16  1  0
  1 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5205942

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 298.69

Molecular Weight (Monoisotopic): 298.0372

AlogP: 5.23

#Rotatable Bonds: 2

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.46

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 5.22

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -0.46

References

1. Fantacuzzi M, Amoroso R, Carradori S, De Filippis B..  (2022)  Resveratrol-based compounds and neurodegeneration: Recent insight in multitarget therapy.,  233  [PMID:35276424] [10.1016/j.ejmech.2022.114242]

Source

Source(1):

• Scientific Literature