(Z)-2-(4'-Chlorophenyl)-1-(4-hydroxyphenyl)ethene

ID: ALA2285728

PubChem CID: 76316343

Max Phase: Preclinical

Molecular Formula: C14H11ClO

Molecular Weight: 230.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(/C=C\c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C14H11ClO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,16H/b2-1-

Standard InChI Key:  MYQBBEYFTBZYRE-UPHRSURJSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   16.2903   -3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1054   -3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9043   -2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5890   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1573   -1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5372   -2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3431   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6074   -1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7923   -1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7396   -3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8516   -3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3562   -2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9864   -2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5523   -3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9376   -4.1142    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
 14  9  1  0
  4  6  1  0
  5  4  2  0
  6  8  1  0
  7  2  1  0
  8  3  2  0
 15 11  1  0
  9 10  2  0
 10  5  1  0
 11 13  2  0
 12  1  1  0
 13 10  1  0
  7  6  2  0
 14 15  2  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285728

   4-[(Z)-2-(4-chlorophenyl)ethenyl]phenol

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: 230.69

Molecular Weight (Monoisotopic): 230.0498

AlogP: 4.22

#Rotatable Bonds: 2

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: 0.02

References

1. Liu Y, Li X, Zhao C, Lu Y, Li W, Liu Z, Feng G, Yang L.  (2013)  Synthesis and insect antifeedant activity of stilbene derivatives against Brontispa longissima Larvae,  22  (5): [10.1007/s00044-012-0212-x]

Source

Source(1):

• Scientific Literature