(R)-4-((R)-1-methoxy-1-oxopropan-2-yloxy)phenyl 2-(4-(3,5-dichloropyridin-2-yloxy)phenoxy)propanoate

ID: ALA2286499

PubChem CID: 76327319

Max Phase: Preclinical

Molecular Formula: C24H21Cl2NO7

Molecular Weight: 506.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1

Standard InChI:  InChI=1S/C24H21Cl2NO7/c1-14(23(28)30-3)31-17-6-10-20(11-7-17)34-24(29)15(2)32-18-4-8-19(9-5-18)33-22-21(26)12-16(25)13-27-22/h4-15H,1-3H3/t14-,15-/m1/s1

Standard InChI Key:  FFBZYHJVMAQCRJ-HUUCEWRRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2286499

   methyl (2R)-2-[4-[(2R)-2-[4-(3,5-dichloropyridin-2-yl)oxyphenoxy]propanoyl]oxyphenoxy]propanoate

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: 506.34

Molecular Weight (Monoisotopic): 505.0695

AlogP: 5.49

#Rotatable Bonds: 9

Polar Surface Area: 93.18

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.00

References

1. Tajik H, Dadras A, Aghabeygi S.  (2011)  A facile synthesis of novel optically active R,R-2-(4-(2-(4-(5-chloro-3-halo-pyridin-2-yloxy)-phenoxy)-propionyloxy)-phenoxy)-propionic acid esters using cyanuric chloride as potential herbicide,  22  (5): [10.1016/j.cclet.2010.12.001]

Source

Source(1):

• Scientific Literature