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

C26H32F3NO4 — CID 22962609

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

(Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 22962609) has the molecular formula C26H32F3NO4 and a molecular weight of 479.54 g/mol. Its IUPAC name is (Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

• Compound Name: (Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• PubChem CID: 22962609
• Molecular Formula: C26H32F3NO4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.23
• IUPAC Name: (Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCOCCc2ccc(/C(=N/OC)C(F)(F)F)cc2)c(C)c1
• InChI: InChI=1S/C26H32F3NO4/c1-5-6-14-33-23-17-19(2)24(20(3)18-23)34-15-7-13-32-16-12-21-8-10-22(11-9-21)25(30-31-4)26(27,28)29/h5-6,8-11,17-18H,7,12-16H2,1-4H3/b6-5+,30-25-
• InChIKey: BPCSJVFWBRQFSP-YNTBXLNMSA-N
• XLogP: 6.20
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	6.20
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-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

The IUPAC name of (Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 22962609) is (Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

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

The canonical SMILES for (Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCOCCc2ccc(/C(=N/OC)C(F)(F)F)cc2)c(C)c1.

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

The InChIKey is BPCSJVFWBRQFSP-YNTBXLNMSA-N. The full InChI is InChI=1S/C26H32F3NO4/c1-5-6-14-33-23-17-19(2)24(20(3)18-23)34-15-7-13-32-16-12-21-8-10-22(11-9-21)25(30-31-4)26(27,28)29/h5-6,8-11,17-18H,7,12-16H2,1-4H3/b6-5+,30-25-.

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

(Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 479.54 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 22962609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).