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Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

C20H19F3N2O4 — CID 15376624

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(\C(=O)OC)c1ccccc1CO/N=C(\C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O4/c1-13(14-8-10-16(11-9-14)20(21,22)23)24-29-12-15-6-4-5-7-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-
InChIKeyXYVMNOKOEILYRK-QTCHDTBASA-N
MW408.38 g/mol
LogP4.17
Rot. Bonds7

About Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate

Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate (PubChem CID 15376624) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound NameMethyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
PubChem CID15376624
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Namemethyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(\C(=O)OC)c1ccccc1CO/N=C(\C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O4/c1-13(14-8-10-16(11-9-14)20(21,22)23)24-29-12-15-6-4-5-7-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-
InChIKeyXYVMNOKOEILYRK-QTCHDTBASA-N
XLogP4.17
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 ≤ 54.17
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'}

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Frequently Asked Questions

What is the IUPAC name of Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate (CID 15376624) is methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate is CO/N=C(\C(=O)OC)c1ccccc1CO/N=C(\C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is XYVMNOKOEILYRK-QTCHDTBASA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-13(14-8-10-16(11-9-14)20(21,22)23)24-29-12-15-6-4-5-7-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-.
What are the key properties of Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate?
Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 408.38 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 15376624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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