2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine

C26H35NO4 — CID 160958113

About 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine

2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine (PubChem CID 160958113) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine.

Molecular Properties

• Compound Name: 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine
• PubChem CID: 160958113
• Molecular Formula: C26H35NO4
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.26
• IUPAC Name: 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCCc2ccc(COCC=NOC)cc2)c(C)c1
• InChI: InChI=1S/C26H35NO4/c1-5-6-15-30-25-18-21(2)26(22(3)19-25)31-16-8-7-9-23-10-12-24(13-11-23)20-29-17-14-27-28-4/h5-6,10-14,18-19H,7-9,15-17,20H2,1-4H3/b6-5+,27-14?
• InChIKey: QYCLZJCCYLGOKE-PUAWMWJCSA-N
• XLogP: 5.81
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	5.81
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 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine?

The IUPAC name of 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine (CID 160958113) is 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine.

What is the SMILES notation for 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine?

The canonical SMILES for 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCCc2ccc(COCC=NOC)cc2)c(C)c1.

What is the InChIKey of 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine?

The InChIKey is QYCLZJCCYLGOKE-PUAWMWJCSA-N. The full InChI is InChI=1S/C26H35NO4/c1-5-6-15-30-25-18-21(2)26(22(3)19-25)31-16-8-7-9-23-10-12-24(13-11-23)20-29-17-14-27-28-4/h5-6,10-14,18-19H,7-9,15-17,20H2,1-4H3/b6-5+,27-14?.

What are the key properties of 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine?

2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine has a molecular weight of 425.57 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine is sourced from PubChem (CID 160958113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).