Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

C₂₂H₂₁FN₂O₄ — CID 24970807

About Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 24970807) has the molecular formula C₂₂H₂₁FN₂O₄ and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

• Compound Name: Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
• PubChem CID: 24970807
• Molecular Formula: C₂₂H₂₁FN₂O₄
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.15
• IUPAC Name: methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
• SMILES: CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccc(F)cc2C1
• InChI: InChI=1S/C22H21FN2O4/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)24-29-13-16-6-4-5-7-20(16)21(25-28-3)22(26)27-2/h4-10,12H,11,13H2,1-3H3/b24-14+,25-21+
• InChIKey: GSANVXIRAORRON-ASFQDVQESA-N
• XLogP: 3.88
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?

The IUPAC name of Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 24970807) is methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

What is the SMILES notation for Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?

The canonical SMILES for Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccc(F)cc2C1.

What is the InChIKey of Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?

The InChIKey is GSANVXIRAORRON-ASFQDVQESA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-14(17-10-15-8-9-19(23)12-18(15)11-17)24-29-13-16-6-4-5-7-20(16)21(25-28-3)22(26)27-2/h4-10,12H,11,13H2,1-3H3/b24-14+,25-21+.

What are the key properties of Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?

Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 396.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2E)-2-[2-[[(E)-1-(6-fluoro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 24970807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 24970807 — identifiers, structure, computed properties (public domain)

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