Ioxynil octanoate

ID: ALA2272565

Cas Number: 3861-47-0

PubChem CID: 19730

Product Number: I114877, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H17I2NO2

Molecular Weight: 497.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)Oc1c(I)cc(C#N)cc1I

Standard InChI:  InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

Standard InChI Key:  QBEXFUOWUYCXNI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   13.8784   -7.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2714   -8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8392   -9.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0139   -9.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5816   -9.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7598   -9.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3276  -10.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5023  -10.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530   -7.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3069   -7.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6064   -7.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7820   -7.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3698   -7.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5454   -7.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1332   -7.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5453   -6.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3698   -6.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4309   -7.1803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1332   -5.7538    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.1332   -8.6069    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  2  0
  1 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 11 18  3  0
 16 19  1  0
 14 20  1  0
 15 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272565

   IOXYNIL OCTANOATE

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: 497.11

Molecular Weight (Monoisotopic): 496.9349

AlogP: 5.03

#Rotatable Bonds: 7

Polar Surface Area: 50.09

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.23

Np Likeness Score: -0.33

References

1. KAI H, TOMIDA M, NAKAI T, HORITA Y, UEYAMA Y, MIZUTANI A.  (2002)  Synthesis and Herbicidal Activity of 1H-2, 3-Benzoxazine Derivatives,  27  (1): [10.1584/jpestics.27.53]

Source

Source(1):

• Scientific Literature