(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine

C26H35NO4 — CID 23379304

About (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine

(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine (PubChem CID 23379304) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine.

Molecular Properties

• Compound Name: (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
• PubChem CID: 23379304
• Molecular Formula: C26H35NO4
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.26
• IUPAC Name: (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCOCCCc2ccc(/C=N/OC)cc2)c(C)c1
• InChI: InChI=1S/C26H35NO4/c1-5-6-16-30-25-18-21(2)26(22(3)19-25)31-17-8-15-29-14-7-9-23-10-12-24(13-11-23)20-27-28-4/h5-6,10-13,18-20H,7-9,14-17H2,1-4H3/b6-5+,27-20+
• InChIKey: AUHCRCPFRXIBRU-CQJAEAKVSA-N
• XLogP: 5.66
• 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	5.66
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 (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine?

The IUPAC name of (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine (CID 23379304) is (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine.

What is the SMILES notation for (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine?

The canonical SMILES for (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OCCCOCCCc2ccc(/C=N/OC)cc2)c(C)c1.

What is the InChIKey of (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine?

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

What are the key properties of (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine?

(E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine has a molecular weight of 425.57 g/mol, XLogP of 5.66, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]propyl]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 23379304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).