ID: ALA2228780

Max Phase: Preclinical

Molecular Formula: C22H19ClF3NO7

Molecular Weight: 501.84

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H19ClF3NO7/c1-12(9-19(28)34-21(2,3)4)32-20(29)15-11-14(6-7-17(15)27(30)31)33-18-8-5-13(10-16(18)23)22(24,25)26/h5-11H,1-4H3/b12-9+

Standard InChI Key:  GQPGXBKABVUGCP-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: 501.84

Molecular Weight (Monoisotopic): 501.0802

AlogP: 6.46

#Rotatable Bonds: 6

Polar Surface Area: 104.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: -0.85

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