(Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine

C27H35F3N2O4 — CID 23379465

About (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine

(Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 23379465) has the molecular formula C27H35F3N2O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

• Compound Name: (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
• PubChem CID: 23379465
• Molecular Formula: C27H35F3N2O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.25
• IUPAC Name: (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCCCOc2ccc(/C(=N/OC)C(F)(F)F)cn2)c(C)c1
• InChI: InChI=1S/C27H35F3N2O4/c1-5-6-14-34-23-17-20(2)25(21(3)18-23)36-16-11-9-7-8-10-15-35-24-13-12-22(19-31-24)26(32-33-4)27(28,29)30/h5-6,12-13,17-19H,7-11,14-16H2,1-4H3/b6-5+,32-26-
• InChIKey: QCRZSDXVSGIUOF-SENIOQATSA-N
• XLogP: 6.97
• TPSA: 62.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	6.97
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-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine?

The IUPAC name of (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 23379465) is (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine.

What is the SMILES notation for (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine?

The canonical SMILES for (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCCCCOc2ccc(/C(=N/OC)C(F)(F)F)cn2)c(C)c1.

What is the InChIKey of (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine?

The InChIKey is QCRZSDXVSGIUOF-SENIOQATSA-N. The full InChI is InChI=1S/C27H35F3N2O4/c1-5-6-14-34-23-17-20(2)25(21(3)18-23)36-16-11-9-7-8-10-15-35-24-13-12-22(19-31-24)26(32-33-4)27(28,29)30/h5-6,12-13,17-19H,7-11,14-16H2,1-4H3/b6-5+,32-26-.

What are the key properties of (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine?

(Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 508.58 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[6-[7-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]heptoxy]-3-pyridinyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 23379465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).