methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate

C24H27F3N2O4 — CID 166818345

About methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate (PubChem CID 166818345) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate
• PubChem CID: 166818345
• Molecular Formula: C24H27F3N2O4
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.19
• IUPAC Name: methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate
• SMILES: CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\CC(C)C)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H27F3N2O4/c1-15(2)12-21(17-9-7-10-18(13-17)24(25,26)27)28-33-14-20-16(3)8-6-11-19(20)22(29-32-5)23(30)31-4/h6-11,13,15H,12,14H2,1-5H3/b28-21+,29-22+
• InChIKey: HRDQFLHSUNGEMA-XXGIQBRXSA-N
• XLogP: 5.50
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	5.50
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-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate?

The IUPAC name of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate (CID 166818345) is methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate.

What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate?

The canonical SMILES for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\CC(C)C)c1cccc(C(F)(F)F)c1.

What is the InChIKey of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate?

The InChIKey is HRDQFLHSUNGEMA-XXGIQBRXSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-15(2)12-21(17-9-7-10-18(13-17)24(25,26)27)28-33-14-20-16(3)8-6-11-19(20)22(29-32-5)23(30)31-4/h6-11,13,15H,12,14H2,1-5H3/b28-21+,29-22+.

What are the key properties of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate?

methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate has a molecular weight of 464.48 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 166818345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).