(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine

C27H37NO4 — CID 23379558

About (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine

(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine (PubChem CID 23379558) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine.

Molecular Properties

• Compound Name: (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine
• PubChem CID: 23379558
• Molecular Formula: C27H37NO4
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.27
• IUPAC Name: (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCOC/C(=N/OC)c2ccc(C)cc2)c(C)c1
• InChI: InChI=1S/C27H37NO4/c1-6-7-16-31-25-18-22(3)27(23(4)19-25)32-17-10-8-9-15-30-20-26(28-29-5)24-13-11-21(2)12-14-24/h6-7,11-14,18-19H,8-10,15-17,20H2,1-5H3/b7-6+,28-26-
• InChIKey: YMCQQGWYPZIGHA-BSSRWIFNSA-N
• XLogP: 6.18
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	6.18
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)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine?

The IUPAC name of (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine (CID 23379558) is (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine.

What is the SMILES notation for (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine?

The canonical SMILES for (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine is C/C=C/COc1cc(C)c(OCCCCCOC/C(=N/OC)c2ccc(C)cc2)c(C)c1.

What is the InChIKey of (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine?

The InChIKey is YMCQQGWYPZIGHA-BSSRWIFNSA-N. The full InChI is InChI=1S/C27H37NO4/c1-6-7-16-31-25-18-22(3)27(23(4)19-25)32-17-10-8-9-15-30-20-26(28-29-5)24-13-11-21(2)12-14-24/h6-7,11-14,18-19H,8-10,15-17,20H2,1-5H3/b7-6+,28-26-.

What are the key properties of (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine?

(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine has a molecular weight of 439.60 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine is sourced from PubChem (CID 23379558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).