(E)-Methyl-2-(2-((((Z)(1-(3,5-bis(trifluoromethyl)phenyl)-1-methoxymethylidene)amino)oxy)methyl)phenyl)-3-methoxyacrylate

ID: ALA2253284

PubChem CID: 25022863

Max Phase: Preclinical

Molecular Formula: C22H19F6NO5

Molecular Weight: 491.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H19F6NO5/c1-31-12-18(20(30)33-3)17-7-5-4-6-13(17)11-34-29-19(32-2)14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h4-10,12H,11H2,1-3H3/b18-12+,29-19-

Standard InChI Key:  FZIHTBSEYMWKAA-HOKJOAGDSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2253284

   methyl (E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

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

Calculated Properties

Molecular Weight: 491.38

Molecular Weight (Monoisotopic): 491.1167

AlogP: 5.41

#Rotatable Bonds: 7

Polar Surface Area: 66.35

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.81

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.10

Np Likeness Score: -0.31

References

1. Liu A, Wang X, Ou X, Huang M, Chen C, Liu S, Huang L, Liu X, Zhang C, Zheng Y, Ren Y, He L, Yao J..  (2008)  Synthesis and fungicidal activities of novel bis(trifluoromethyl)phenyl-based strobilurins.,  56  (15): [PMID:18598043] [10.1021/jf800651z]

Source

Source(1):

• Scientific Literature