ID: ALA2228781

Max Phase: Preclinical

Molecular Formula: C21H15ClF3NO7

Molecular Weight: 485.80

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H15ClF3NO7/c1-3-8-31-19(27)9-12(2)32-20(28)15-11-14(5-6-17(15)26(29)30)33-18-7-4-13(10-16(18)22)21(23,24)25/h3-7,9-11H,1,8H2,2H3/b12-9+

Standard InChI Key:  BCHPUPZUWBSMJU-FMIVXFBMSA-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: 485.80

Molecular Weight (Monoisotopic): 485.0489

AlogP: 5.85

#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: 6.01

CX LogD: 6.01

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.12

Np Likeness Score: -0.86

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