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

C25H30F3NO4 — CID 22962608

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

(Z)-1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 22962608) has the molecular formula C25H30F3NO4 and a molecular weight of 465.51 g/mol. Its IUPAC name is (Z)-1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

• Compound Name: (Z)-1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• PubChem CID: 22962608
• Molecular Formula: C25H30F3NO4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.21
• IUPAC Name: (Z)-1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCOCCc2ccc(/C(=N/OC)C(F)(F)F)cc2)c(C)c1
• InChI: InChI=1S/C25H30F3NO4/c1-5-6-12-32-22-16-18(2)23(19(3)17-22)33-15-14-31-13-11-20-7-9-21(10-8-20)24(29-30-4)25(26,27)28/h5-10,16-17H,11-15H2,1-4H3/b6-5+,29-24-
• InChIKey: MZZKZHIRBBPNBI-PDZKOPNESA-N
• XLogP: 5.81
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

The IUPAC name of (Z)-1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 22962608) is (Z)-1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

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

The canonical SMILES for (Z)-1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCOCCc2ccc(/C(=N/OC)C(F)(F)F)cc2)c(C)c1.

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

The InChIKey is MZZKZHIRBBPNBI-PDZKOPNESA-N. The full InChI is InChI=1S/C25H30F3NO4/c1-5-6-12-32-22-16-18(2)23(19(3)17-22)33-15-14-31-13-11-20-7-9-21(10-8-20)24(29-30-4)25(26,27)28/h5-10,16-17H,11-15H2,1-4H3/b6-5+,29-24-.

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

(Z)-1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 465.51 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 22962608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).