(Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine

C28H37NO4 — CID 90866617

About (Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine

(Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine (PubChem CID 90866617) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine.

Molecular Properties

• Compound Name: (Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine
• PubChem CID: 90866617
• Molecular Formula: C28H37NO4
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.27
• IUPAC Name: (Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OC2CCCCC2OCc2ccc(/C(C)=N\OC)cc2)c(C)c1
• InChI: InChI=1S/C28H37NO4/c1-6-7-16-31-25-17-20(2)28(21(3)18-25)33-27-11-9-8-10-26(27)32-19-23-12-14-24(15-13-23)22(4)29-30-5/h6-7,12-15,17-18,26-27H,8-11,16,19H2,1-5H3/b7-6+,29-22-
• InChIKey: QQKZFIPTEBFAIR-VDBCZAAYSA-N
• XLogP: 6.54
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	6.54
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-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine?

The IUPAC name of (Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine (CID 90866617) is (Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine.

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

The canonical SMILES for (Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OC2CCCCC2OCc2ccc(/C(C)=N\OC)cc2)c(C)c1.

What is the InChIKey of (Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine?

The InChIKey is QQKZFIPTEBFAIR-VDBCZAAYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-6-7-16-31-25-17-20(2)28(21(3)18-25)33-27-11-9-8-10-26(27)32-19-23-12-14-24(15-13-23)22(4)29-30-5/h6-7,12-15,17-18,26-27H,8-11,16,19H2,1-5H3/b7-6+,29-22-.

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

(Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine has a molecular weight of 451.61 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]cyclohexyl]oxymethyl]phenyl]-N-methoxyethanimine is sourced from PubChem (CID 90866617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).