pyriphenop

ID: ALA2288782

Cas Number: 60074-25-1

PubChem CID: 173715

Max Phase: Preclinical

Molecular Formula: C14H11Cl2NO4

Molecular Weight: 328.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)O

Standard InChI:  InChI=1S/C14H11Cl2NO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)

Standard InChI Key:  SVGBNTOHFITEDI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.7608   -4.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632   -3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   -2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535   -3.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584   -2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501   -1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8536   -1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -4.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845   -6.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -4.9812    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3966   -7.4154    0.0000 Cl  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
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 17 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288782

   PYRIPHENOP

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: 328.15

Molecular Weight (Monoisotopic): 327.0065

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 68.65

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.78

CX Basic pKa: ┄

CX LogP: 3.95

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -1.32

References

1. MATSUMOTO K, IDE K, HAYASE Y, TAKAHASHI T, TAKEDA R, HAYASHI Y.  (1996)  Selective Herbicidal Activity of 3, 5-Dichloropyridyloxy-phenoxypropionamidoxyacetic Acid Derivatives between Wheat and Wild Oat,  21  (2): [10.1584/jpestics.21.165]

Source

Source(1):

• Scientific Literature