1-tert-butyl-4-(4-nitrophenoxy)benzene

ID: ALA2270119

Cas Number: 34859-82-0

PubChem CID: 3783522

Max Phase: Preclinical

Molecular Formula: C16H17NO3

Molecular Weight: 271.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C16H17NO3/c1-16(2,3)12-4-8-14(9-5-12)20-15-10-6-13(7-11-15)17(18)19/h4-11H,1-3H3

Standard InChI Key:  ZWOYWHYRFBLDEV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.5012   -8.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -9.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2081   -9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177   -9.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9149   -8.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2063   -7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6211   -7.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3303   -8.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3301   -8.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0385   -9.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456   -8.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7399   -8.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0309   -7.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4557   -9.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1613   -8.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598  -10.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7920   -9.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0846   -9.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913  -10.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   -9.8145    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  2  0
 14 16  1  0
 11 14  1  0
  2 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2270119

   1-Tert-butyl-4-(4-nitrophenoxy)benzene

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: 271.32

Molecular Weight (Monoisotopic): 271.1208

AlogP: 4.68

#Rotatable Bonds: 3

Polar Surface Area: 52.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -1.09

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