5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate

C23H35Cl2NO4 — CID 173216439

About 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate

5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate (PubChem CID 173216439) has the molecular formula C23H35Cl2NO4 and a molecular weight of 460.44 g/mol. Its IUPAC name is 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate.

Molecular Properties

• Compound Name: 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate
• PubChem CID: 173216439
• Molecular Formula: C23H35Cl2NO4
• Molecular Weight: 460.44 g/mol
• Exact Mass: 459.19
• IUPAC Name: 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate
• SMILES: CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCCOC(C)=NOC(C)(C)C
• InChI: InChI=1S/C23H35Cl2NO4/c1-7-19-16-20(28-14-11-21(24)25)15-17(2)22(19)29-13-10-8-9-12-27-18(3)26-30-23(4,5)6/h11,15-16H,7-10,12-14H2,1-6H3
• InChIKey: YMGRDZGBBIAUNH-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	6.97
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate?

The IUPAC name of 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate (CID 173216439) is 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate.

What is the SMILES notation for 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate?

The canonical SMILES for 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCCOC(C)=NOC(C)(C)C.

What is the InChIKey of 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate?

The InChIKey is YMGRDZGBBIAUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35Cl2NO4/c1-7-19-16-20(28-14-11-21(24)25)15-17(2)22(19)29-13-10-8-9-12-27-18(3)26-30-23(4,5)6/h11,15-16H,7-10,12-14H2,1-6H3.

What are the key properties of 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate?

5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate has a molecular weight of 460.44 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate is sourced from PubChem (CID 173216439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).