(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine

C27H33NO4 — CID 22962501

About (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine

(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine (PubChem CID 22962501) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine.

Molecular Properties

• Compound Name: (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
• PubChem CID: 22962501
• Molecular Formula: C27H33NO4
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.24
• IUPAC Name: (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OC(C)C#CC(C)Oc2cccc(/C(C)=N/OC)c2)c(C)c1
• InChI: InChI=1S/C27H33NO4/c1-8-9-15-30-26-16-19(2)27(20(3)17-26)32-22(5)14-13-21(4)31-25-12-10-11-24(18-25)23(6)28-29-7/h8-12,16-18,21-22H,15H2,1-7H3/b9-8+,28-23+
• InChIKey: WHTSDGTUYOYFIY-PSBTXIPJSA-N
• XLogP: 5.87
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	5.87
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine?

The IUPAC name of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine (CID 22962501) is (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine.

What is the SMILES notation for (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine?

The canonical SMILES for (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OC(C)C#CC(C)Oc2cccc(/C(C)=N/OC)c2)c(C)c1.

What is the InChIKey of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine?

The InChIKey is WHTSDGTUYOYFIY-PSBTXIPJSA-N. The full InChI is InChI=1S/C27H33NO4/c1-8-9-15-30-26-16-19(2)27(20(3)17-26)32-22(5)14-13-21(4)31-25-12-10-11-24(18-25)23(6)28-29-7/h8-12,16-18,21-22H,15H2,1-7H3/b9-8+,28-23+.

What are the key properties of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine?

(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine has a molecular weight of 435.56 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hex-3-yn-2-yloxy]phenyl]-N-methoxyethanimine is sourced from PubChem (CID 22962501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).