ID: ALA2228654

Max Phase: Preclinical

Molecular Formula: C20H15ClF3NO7

Molecular Weight: 473.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C=C/COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C20H15ClF3NO7/c1-2-30-18(26)4-3-9-31-19(27)14-11-13(6-7-16(14)25(28)29)32-17-8-5-12(10-15(17)21)20(22,23)24/h3-8,10-11H,2,9H2,1H3/b4-3+

Standard InChI Key:  POOBUTPAWIUQLD-ONEGZZNKSA-N

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

Properties

Molecular Weight: 473.79

Molecular Weight (Monoisotopic): 473.0489

AlogP: 5.34

#Rotatable Bonds: 8

Polar Surface Area: 104.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -0.90

References

1. Yu H, Yang H, Cui D, Lv L, Li B..  (2011)  Synthesis and herbicidal activity of diphenyl ether derivatives containing unsaturated carboxylates.,  59  (21): [PMID:21958315] [10.1021/jf2039444]

Source

Source(1):

• Scientific Literature