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

C25H30F3NO4 — CID 22962477

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

(Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 22962477) has the molecular formula C25H30F3NO4 and a molecular weight of 465.51 g/mol. Its IUPAC name is (Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

• Compound Name: (Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• PubChem CID: 22962477
• Molecular Formula: C25H30F3NO4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.21
• IUPAC Name: (Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCC(C)COc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
• InChI: InChI=1S/C25H30F3NO4/c1-6-7-11-31-22-12-18(3)23(19(4)13-22)33-16-17(2)15-32-21-10-8-9-20(14-21)24(29-30-5)25(26,27)28/h6-10,12-14,17H,11,15-16H2,1-5H3/b7-6+,29-24-
• InChIKey: YRQIJFNCRBWPKM-MYVLRCDPSA-N
• XLogP: 6.27
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	6.27
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-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

The IUPAC name of (Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 22962477) is (Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

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

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

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

The InChIKey is YRQIJFNCRBWPKM-MYVLRCDPSA-N. The full InChI is InChI=1S/C25H30F3NO4/c1-6-7-11-31-22-12-18(3)23(19(4)13-22)33-16-17(2)15-32-21-10-8-9-20(14-21)24(29-30-5)25(26,27)28/h6-10,12-14,17H,11,15-16H2,1-5H3/b7-6+,29-24-.

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

(Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 465.51 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 22962477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).