(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine

C26H32F3NO4 — CID 22962506

About (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine

(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 22962506) has the molecular formula C26H32F3NO4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

• Compound Name: (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• PubChem CID: 22962506
• Molecular Formula: C26H32F3NO4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.23
• IUPAC Name: (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCC(C)COc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
• InChI: InChI=1S/C26H32F3NO4/c1-6-7-12-32-23-14-19(3)24(20(4)15-23)33-13-11-18(2)17-34-22-10-8-9-21(16-22)25(30-31-5)26(27,28)29/h6-10,14-16,18H,11-13,17H2,1-5H3/b7-6+,30-25-
• InChIKey: KORPYMZTSSPUOJ-LIDOOIHFSA-N
• XLogP: 6.66
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

The IUPAC name of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 22962506) is (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

What is the SMILES notation for (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

The canonical SMILES for (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCC(C)COc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1.

What is the InChIKey of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

The InChIKey is KORPYMZTSSPUOJ-LIDOOIHFSA-N. The full InChI is InChI=1S/C26H32F3NO4/c1-6-7-12-32-23-14-19(3)24(20(4)15-23)33-13-11-18(2)17-34-22-10-8-9-21(16-22)25(30-31-5)26(27,28)29/h6-10,14-16,18H,11-13,17H2,1-5H3/b7-6+,30-25-.

What are the key properties of (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 479.54 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylbutoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 22962506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).