(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine

C26H33NO4 — CID 91469277

About (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine

(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine (PubChem CID 91469277) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine.

Molecular Properties

• Compound Name: (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine
• PubChem CID: 91469277
• Molecular Formula: C26H33NO4
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.24
• IUPAC Name: (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine
• SMILES: C/C=C/COc1cc(C)c(OC2CCCC(Oc3ccc(/C=N\OC)cc3)C2)c(C)c1
• InChI: InChI=1S/C26H33NO4/c1-5-6-14-29-25-15-19(2)26(20(3)16-25)31-24-9-7-8-23(17-24)30-22-12-10-21(11-13-22)18-27-28-4/h5-6,10-13,15-16,18,23-24H,7-9,14,17H2,1-4H3/b6-5+,27-18-
• InChIKey: WJNFTQIFWBAVTC-GQVTVHRCSA-N
• XLogP: 6.01
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine?

The IUPAC name of (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine (CID 91469277) is (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine.

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

The canonical SMILES for (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine is C/C=C/COc1cc(C)c(OC2CCCC(Oc3ccc(/C=N\OC)cc3)C2)c(C)c1.

What is the InChIKey of (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine?

The InChIKey is WJNFTQIFWBAVTC-GQVTVHRCSA-N. The full InChI is InChI=1S/C26H33NO4/c1-5-6-14-29-25-15-19(2)26(20(3)16-25)31-24-9-7-8-23(17-24)30-22-12-10-21(11-13-22)18-27-28-4/h5-6,10-13,15-16,18,23-24H,7-9,14,17H2,1-4H3/b6-5+,27-18-.

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

(Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine has a molecular weight of 423.55 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxyphenyl]-N-methoxymethanimine is sourced from PubChem (CID 91469277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).