methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate

C22H22F3N3O4 — CID 59942489

IUPACmethyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate
SMILESCO/N=C(C(=N/C(C)=O)/OC)\c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O4/c1-14(16-9-7-10-18(12-16)22(23,24)25)27-32-13-17-8-5-6-11-19(17)20(28-31-4)21(30-3)26-15(2)29/h5-12H,13H2,1-4H3/b26-21-,27-14+,28-20+
InChIKeyOKQQZQLNWKCGBN-FBOVHQFMSA-N
MW449.43 g/mol
LogP4.59
Rot. Bonds7

About methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate

methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate (PubChem CID 59942489) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate.

Molecular Properties

Compound Namemethyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate
PubChem CID59942489
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Namemethyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate
SMILESCO/N=C(C(=N/C(C)=O)/OC)\c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O4/c1-14(16-9-7-10-18(12-16)22(23,24)25)27-32-13-17-8-5-6-11-19(17)20(28-31-4)21(30-3)26-15(2)29/h5-12H,13H2,1-4H3/b26-21-,27-14+,28-20+
InChIKeyOKQQZQLNWKCGBN-FBOVHQFMSA-N
XLogP4.59
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
The IUPAC name of methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate (CID 59942489) is methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate.
What is the SMILES notation for methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
The canonical SMILES for methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate is CO/N=C(C(=N/C(C)=O)/OC)\c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
The InChIKey is OKQQZQLNWKCGBN-FBOVHQFMSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-14(16-9-7-10-18(12-16)22(23,24)25)27-32-13-17-8-5-6-11-19(17)20(28-31-4)21(30-3)26-15(2)29/h5-12H,13H2,1-4H3/b26-21-,27-14+,28-20+.
What are the key properties of methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate?
methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate has a molecular weight of 449.43 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-N-acetyl-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanimidate is sourced from PubChem (CID 59942489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).