(Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine

C29H39F3N2O4 — CID 23379434

About (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine

(Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 23379434) has the molecular formula C29H39F3N2O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

• Compound Name: (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
• PubChem CID: 23379434
• Molecular Formula: C29H39F3N2O4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.29
• IUPAC Name: (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCCCCCOc2ccc(/C(=N/OC)C(F)(F)F)nc2)c(C)c1
• InChI: InChI=1S/C29H39F3N2O4/c1-5-6-16-37-25-19-22(2)27(23(3)20-25)38-18-13-11-9-7-8-10-12-17-36-24-14-15-26(33-21-24)28(34-35-4)29(30,31)32/h5-6,14-15,19-21H,7-13,16-18H2,1-4H3/b6-5+,34-28-
• InChIKey: JTKWDEHZMDQRDI-ZMGLXXEKSA-N
• XLogP: 7.75
• TPSA: 62.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	7.75
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-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine?

The IUPAC name of (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 23379434) is (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine.

What is the SMILES notation for (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine?

The canonical SMILES for (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCCCCCCOc2ccc(/C(=N/OC)C(F)(F)F)nc2)c(C)c1.

What is the InChIKey of (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine?

The InChIKey is JTKWDEHZMDQRDI-ZMGLXXEKSA-N. The full InChI is InChI=1S/C29H39F3N2O4/c1-5-6-16-37-25-19-22(2)27(23(3)20-25)38-18-13-11-9-7-8-10-12-17-36-24-14-15-26(33-21-24)28(34-35-4)29(30,31)32/h5-6,14-15,19-21H,7-13,16-18H2,1-4H3/b6-5+,34-28-.

What are the key properties of (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine?

(Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 536.64 g/mol, XLogP of 7.75, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[5-[9-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]nonoxy]-2-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 23379434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).