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

C25H30F3NO4 — CID 22962480

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

(Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 22962480) 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]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

• Compound Name: (Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• PubChem CID: 22962480
• 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]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OC(C)CCOc2cccc(/C(=N/OC)C(F)(F)F)c2)c(C)c1
• InChI: InChI=1S/C25H30F3NO4/c1-6-7-12-31-22-14-17(2)23(18(3)15-22)33-19(4)11-13-32-21-10-8-9-20(16-21)24(29-30-5)25(26,27)28/h6-10,14-16,19H,11-13H2,1-5H3/b7-6+,29-24-
• InChIKey: MDYLMFZCQZUYSY-MYVLRCDPSA-N
• XLogP: 6.41
• 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	6.41
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]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

The IUPAC name of (Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 22962480) is (Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]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]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

The canonical SMILES for (Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OC(C)CCOc2cccc(/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]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

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

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

(Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 465.51 g/mol, XLogP of 6.41, 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]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 22962480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).