2-(4-tert-butylphenoxy)benzonitrile

ID: ALA2270125

PubChem CID: 16756904

Max Phase: Preclinical

Molecular Formula: C17H17NO

Molecular Weight: 251.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(Oc2ccccc2C#N)cc1

Standard InChI:  InChI=1S/C17H17NO/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-11H,1-3H3

Standard InChI Key:  XVYJCIOYMVTTTO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.6852  -17.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6840  -18.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921  -18.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1018  -18.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0989  -17.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3903  -16.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8051  -16.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5143  -17.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5141  -18.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2225  -18.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9296  -18.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9239  -17.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2149  -16.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2054  -16.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1981  -15.2610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9760  -18.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2686  -18.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9754  -19.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627  -18.9481    0.0000 C   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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  3  0
 13 14  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270125

   2-(4-Tert-butylphenoxy)benzonitrile

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: 251.33

Molecular Weight (Monoisotopic): 251.1310

AlogP: 4.65

#Rotatable Bonds: 2

Polar Surface Area: 33.02

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.23

References

1. Xu H, Jian KZ, Guan Q, Ye F, Lv M..  (2007)  Antifungal activity of some diaryl ethers.,  55  (12): [PMID:18057754] [10.1248/cpb.55.1755]

Source

Source(1):

• Scientific Literature