Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C₂₀H₁₇F₆N₃O₄ — CID 25022795

About Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 25022795) has the molecular formula C₂₀H₁₇F₆N₃O₄ and a molecular weight of 477.36 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

• Compound Name: Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
• PubChem CID: 25022795
• Molecular Formula: C₂₀H₁₇F₆N₃O₄
• Molecular Weight: 477.36 g/mol
• Exact Mass: 477.11
• IUPAC Name: methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
• SMILES: CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H17F6N3O4/c1-31-18(30)16(28-32-2)15-6-4-3-5-11(15)10-33-29-17(27)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H2,27,29)/b28-16+
• InChIKey: FSUDVJCZALEDMW-LQKURTRISA-N
• XLogP: 4.08
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.36
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?

The IUPAC name of Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 25022795) is methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

What is the SMILES notation for Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?

The canonical SMILES for Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?

The InChIKey is FSUDVJCZALEDMW-LQKURTRISA-N. The full InChI is InChI=1S/C20H17F6N3O4/c1-31-18(30)16(28-32-2)15-6-4-3-5-11(15)10-33-29-17(27)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H2,27,29)/b28-16+.

What are the key properties of Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?

Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 477.36 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2E)-2-[2-[[(Z)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 25022795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25022795 — identifiers, structure, computed properties (public domain)

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