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

C23H27F3N2O4 — CID 23379442

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

(Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 23379442) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is (Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

• Compound Name: (Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
• PubChem CID: 23379442
• Molecular Formula: C23H27F3N2O4
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.19
• IUPAC Name: (Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCOc2ccc(/C(=N/OC)C(F)(F)F)cn2)c(C)c1
• InChI: InChI=1S/C23H27F3N2O4/c1-5-6-10-30-19-13-16(2)21(17(3)14-19)32-12-7-11-31-20-9-8-18(15-27-20)22(28-29-4)23(24,25)26/h5-6,8-9,13-15H,7,10-12H2,1-4H3/b6-5+,28-22-
• InChIKey: TUPCLQPIPCNIRV-JSZHTNKOSA-N
• XLogP: 5.41
• TPSA: 62.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine?

The IUPAC name of (Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 23379442) is (Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine.

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

The canonical SMILES for (Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCOc2ccc(/C(=N/OC)C(F)(F)F)cn2)c(C)c1.

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

The InChIKey is TUPCLQPIPCNIRV-JSZHTNKOSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-5-6-10-30-19-13-16(2)21(17(3)14-19)32-12-7-11-31-20-9-8-18(15-27-20)22(28-29-4)23(24,25)26/h5-6,8-9,13-15H,7,10-12H2,1-4H3/b6-5+,28-22-.

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

(Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 452.47 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[6-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 23379442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).