1-methyl-3-(4-nitrophenoxy)benzene

ID: ALA2270118

Cas Number: 2303-25-5

PubChem CID: 16816

Max Phase: Preclinical

Molecular Formula: C13H11NO3

Molecular Weight: 229.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1

Standard InChI:  InChI=1S/C13H11NO3/c1-10-3-2-4-13(9-10)17-12-7-5-11(6-8-12)14(15)16/h2-9H,1H3

Standard InChI Key:  DLKBRTKDSDXWNA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.0734   -8.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -9.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -9.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -9.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -8.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -7.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -7.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -8.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9023   -9.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6107   -9.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -9.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121   -8.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031   -7.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -9.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -8.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320  -10.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -7.7965    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
  1 17  1  0
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2270118

   1-Methyl-3-(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: 229.24

Molecular Weight (Monoisotopic): 229.0739

AlogP: 3.70

#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: 3.93

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -1.35

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