1-(4-tert-butylphenoxy)-2-nitrobenzene

ID: ALA2270124

PubChem CID: 16756903

Max Phase: Preclinical

Molecular Formula: C16H17NO3

Molecular Weight: 271.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(Oc2ccccc2[N+](=O)[O-])cc1

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

Standard InChI Key:  TVSPXWPDNVOTNS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.4060  -17.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048  -18.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170  -18.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308  -18.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280  -17.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152  -17.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382  -17.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516  -17.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514  -18.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639  -18.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752  -18.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694  -17.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563  -17.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496  -16.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342  -15.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6578  -15.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968  -18.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147  -18.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961  -19.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041  -19.0884    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
 13 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:

   

   ALA2270124

   1-(4-Tert-butylphenoxy)-2-nitrobenzene

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: -1.27

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