[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate

C20H19F3N2O4 — CID 142779229

IUPAC[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate
SMILESCO/N=C(\C)C(=O)Oc1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-13(15-8-6-9-17(11-15)20(21,22)23)25-28-12-16-7-4-5-10-18(16)29-19(26)14(2)24-27-3/h4-11H,12H2,1-3H3/b24-14+,25-13+
InChIKeyGCUSBRHXJVZLFC-LTIONZEESA-N
MW408.38 g/mol
LogP4.57
Rot. Bonds7

About [2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate

[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate (PubChem CID 142779229) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is [2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate.

Molecular Properties

Compound Name[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate
PubChem CID142779229
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate
SMILESCO/N=C(\C)C(=O)Oc1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-13(15-8-6-9-17(11-15)20(21,22)23)25-28-12-16-7-4-5-10-18(16)29-19(26)14(2)24-27-3/h4-11H,12H2,1-3H3/b24-14+,25-13+
InChIKeyGCUSBRHXJVZLFC-LTIONZEESA-N
XLogP4.57
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate?
The IUPAC name of [2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate (CID 142779229) is [2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate.
What is the SMILES notation for [2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate?
The canonical SMILES for [2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate is CO/N=C(\C)C(=O)Oc1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate?
The InChIKey is GCUSBRHXJVZLFC-LTIONZEESA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-13(15-8-6-9-17(11-15)20(21,22)23)25-28-12-16-7-4-5-10-18(16)29-19(26)14(2)24-27-3/h4-11H,12H2,1-3H3/b24-14+,25-13+.
What are the key properties of [2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate?
[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate has a molecular weight of 408.38 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate is sourced from PubChem (CID 142779229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).