ID: ALA2228663

Max Phase: Preclinical

Molecular Formula: C21H17ClF3NO8

Molecular Weight: 503.81

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H17ClF3NO8/c1-12(9-19(27)32-8-7-31-2)33-20(28)15-11-14(4-5-17(15)26(29)30)34-18-6-3-13(10-16(18)22)21(23,24)25/h3-6,9-11H,7-8H2,1-2H3/b12-9+

Standard InChI Key:  FISQBPZBAXNFJK-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: 503.81

Molecular Weight (Monoisotopic): 503.0595

AlogP: 5.31

#Rotatable Bonds: 9

Polar Surface Area: 114.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.11

Np Likeness Score: -0.95

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