N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine

C26H30Cl2F3NO3 — CID 54513072

About N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine

N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine (PubChem CID 54513072) has the molecular formula C26H30Cl2F3NO3 and a molecular weight of 532.43 g/mol. Its IUPAC name is N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine.

Molecular Properties

• Compound Name: N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine
• PubChem CID: 54513072
• Molecular Formula: C26H30Cl2F3NO3
• Molecular Weight: 532.43 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine
• SMILES: CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCCON=C(C)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H30Cl2F3NO3/c1-4-20-17-23(33-15-12-24(27)28)16-18(2)25(20)34-13-6-5-7-14-35-32-19(3)21-8-10-22(11-9-21)26(29,30)31/h8-12,16-17H,4-7,13-15H2,1-3H3
• InChIKey: YKMUYNJNSKQUCJ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine?

The IUPAC name of N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine (CID 54513072) is N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine.

What is the SMILES notation for N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine?

The canonical SMILES for N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCCON=C(C)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine?

The InChIKey is YKMUYNJNSKQUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2F3NO3/c1-4-20-17-23(33-15-12-24(27)28)16-18(2)25(20)34-13-6-5-7-14-35-32-19(3)21-8-10-22(11-9-21)26(29,30)31/h8-12,16-17H,4-7,13-15H2,1-3H3.

What are the key properties of N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine?

N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine has a molecular weight of 532.43 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine is sourced from PubChem (CID 54513072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).