(R)-4-((R)-1-isopropoxy-1-oxopropan-2-yloxy)phenyl 2-(4-(5-chloro-3-fluoropyridin-2-yloxy)phenoxy)propanoate

ID: ALA2286494

PubChem CID: 76316396

Max Phase: Preclinical

Molecular Formula: C26H25ClFNO7

Molecular Weight: 517.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)[C@@H](C)Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)cc1

Standard InChI:  InChI=1S/C26H25ClFNO7/c1-15(2)32-25(30)16(3)33-20-7-11-22(12-8-20)36-26(31)17(4)34-19-5-9-21(10-6-19)35-24-23(28)13-18(27)14-29-24/h5-17H,1-4H3/t16-,17-/m1/s1

Standard InChI Key:  KFKMSLZKIUNABA-IAGOWNOFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2286494

   [4-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenyl] (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)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: 517.94

Molecular Weight (Monoisotopic): 517.1304

AlogP: 5.76

#Rotatable Bonds: 10

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: 6.10

CX LogD: 6.10

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.05

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