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

C27H34F3NO4 — CID 91200593

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

(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (PubChem CID 91200593) has the molecular formula C27H34F3NO4 and a molecular weight of 493.57 g/mol. Its IUPAC name is (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

Molecular Properties

• Compound Name: (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• PubChem CID: 91200593
• Molecular Formula: C27H34F3NO4
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.24
• IUPAC Name: (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OC(C)CCC(C)Oc2cccc(/C(=N\OC)C(F)(F)F)c2)c(C)c1
• InChI: InChI=1S/C27H34F3NO4/c1-7-8-14-33-24-15-18(2)25(19(3)16-24)35-21(5)13-12-20(4)34-23-11-9-10-22(17-23)26(31-32-6)27(28,29)30/h7-11,15-17,20-21H,12-14H2,1-6H3/b8-7+,31-26+
• InChIKey: PGNPMHHNGHFBHT-FNBIFOGLSA-N
• XLogP: 7.19
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	7.19
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 (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine?

The IUPAC name of (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine (CID 91200593) is (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine.

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

The canonical SMILES for (E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is C/C=C/COc1cc(C)c(OC(C)CCC(C)Oc2cccc(/C(=N\OC)C(F)(F)F)c2)c(C)c1.

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

The InChIKey is PGNPMHHNGHFBHT-FNBIFOGLSA-N. The full InChI is InChI=1S/C27H34F3NO4/c1-7-8-14-33-24-15-18(2)25(19(3)16-24)35-21(5)13-12-20(4)34-23-11-9-10-22(17-23)26(31-32-6)27(28,29)30/h7-11,15-17,20-21H,12-14H2,1-6H3/b8-7+,31-26+.

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

(E)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine has a molecular weight of 493.57 g/mol, XLogP of 7.19, 12 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]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine is sourced from PubChem (CID 91200593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).