1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine

C27H37NO4 — CID 160806894

About 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine

1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine (PubChem CID 160806894) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine
• PubChem CID: 160806894
• Molecular Formula: C27H37NO4
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.27
• IUPAC Name: 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCCOc2cc(C)c(C(C)=NOC)cc2C)c(C)c1
• InChI: InChI=1S/C27H37NO4/c1-8-9-12-30-24-15-21(4)27(22(5)16-24)32-14-11-10-13-31-26-18-19(2)25(17-20(26)3)23(6)28-29-7/h8-9,15-18H,10-14H2,1-7H3/b9-8+,28-23?
• InChIKey: OTQKTSJCKVDEPK-KODFCKOTSA-N
• XLogP: 6.48
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine?

The IUPAC name of 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine (CID 160806894) is 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine.

What is the SMILES notation for 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine?

The canonical SMILES for 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCOc2cc(C)c(C(C)=NOC)cc2C)c(C)c1.

What is the InChIKey of 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine?

The InChIKey is OTQKTSJCKVDEPK-KODFCKOTSA-N. The full InChI is InChI=1S/C27H37NO4/c1-8-9-12-30-24-15-21(4)27(22(5)16-24)32-14-11-10-13-31-26-18-19(2)25(17-20(26)3)23(6)28-29-7/h8-9,15-18H,10-14H2,1-7H3/b9-8+,28-23?.

What are the key properties of 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine?

1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine has a molecular weight of 439.60 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]-2,5-dimethylphenyl]-N-methoxyethanimine is sourced from PubChem (CID 160806894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).