methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

C27H24ClF3N2O5 — CID 157023858

About methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (PubChem CID 157023858) has the molecular formula C27H24ClF3N2O5 and a molecular weight of 548.95 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
• PubChem CID: 157023858
• Molecular Formula: C27H24ClF3N2O5
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.13
• IUPAC Name: methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
• SMILES: CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C27H24ClF3N2O5/c1-16-6-5-7-22(25(33-36-4)26(34)35-3)23(16)15-37-32-17(2)21-13-12-20(14-24(21)27(29,30)31)38-19-10-8-18(28)9-11-19/h5-14H,15H2,1-4H3/b32-17+,33-25+
• InChIKey: JKJXGXFFRDZJAQ-FHTBANOLSA-N
• XLogP: 6.92
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?

The IUPAC name of methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (CID 157023858) is methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.

What is the SMILES notation for methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?

The canonical SMILES for methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.

What is the InChIKey of methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?

The InChIKey is JKJXGXFFRDZJAQ-FHTBANOLSA-N. The full InChI is InChI=1S/C27H24ClF3N2O5/c1-16-6-5-7-22(25(33-36-4)26(34)35-3)23(16)15-37-32-17(2)21-13-12-20(14-24(21)27(29,30)31)38-19-10-8-18(28)9-11-19/h5-14H,15H2,1-4H3/b32-17+,33-25+.

What are the key properties of methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?

methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate has a molecular weight of 548.95 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[2-[[(E)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 157023858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).