1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine

C28H40N2O4 — CID 159592567

About 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine

1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine (PubChem CID 159592567) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine.

Molecular Properties

• Compound Name: 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
• PubChem CID: 159592567
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.30
• IUPAC Name: 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCCCCOc2ccc(C(C)=NOC)cn2)c(C)c1
• InChI: InChI=1S/C28H40N2O4/c1-6-7-16-32-26-19-22(2)28(23(3)20-26)34-18-13-11-9-8-10-12-17-33-27-15-14-25(21-29-27)24(4)30-31-5/h6-7,14-15,19-21H,8-13,16-18H2,1-5H3/b7-6+,30-24?
• InChIKey: DOEJHOITQRKQMI-AGOQGUGGSA-N
• XLogP: 6.82
• TPSA: 62.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	6.82
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 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine?

The IUPAC name of 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine (CID 159592567) is 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine.

What is the SMILES notation for 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine?

The canonical SMILES for 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCCCCCOc2ccc(C(C)=NOC)cn2)c(C)c1.

What is the InChIKey of 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine?

The InChIKey is DOEJHOITQRKQMI-AGOQGUGGSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-6-7-16-32-26-19-22(2)28(23(3)20-26)34-18-13-11-9-8-10-12-17-33-27-15-14-25(21-29-27)24(4)30-31-5/h6-7,14-15,19-21H,8-13,16-18H2,1-5H3/b7-6+,30-24?.

What are the key properties of 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine?

1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine has a molecular weight of 468.64 g/mol, XLogP of 6.82, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octoxy]-3-pyridinyl]-N-methoxyethanimine is sourced from PubChem (CID 159592567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).