ID: ALA2228783

Max Phase: Preclinical

Molecular Formula: C20H12ClF6NO7

Molecular Weight: 527.76

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H12ClF6NO7/c1-2-33-17(29)9-16(20(25,26)27)35-18(30)12-8-11(4-5-14(12)28(31)32)34-15-6-3-10(7-13(15)21)19(22,23)24/h3-9H,2H2,1H3/b16-9+

Standard InChI Key:  BDILAIWRXGVFNP-CXUHLZMHSA-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: 527.76

Molecular Weight (Monoisotopic): 527.0206

AlogP: 6.23

#Rotatable Bonds: 7

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: 6.24

CX LogD: 6.24

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.10

Np Likeness Score: -0.89

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