N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine

C22H33Cl2NO3 — CID 22963826

About N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine

N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine (PubChem CID 22963826) has the molecular formula C22H33Cl2NO3 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine.

Molecular Properties

• Compound Name: N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine
• PubChem CID: 22963826
• Molecular Formula: C22H33Cl2NO3
• Molecular Weight: 430.42 g/mol
• Exact Mass: 429.18
• IUPAC Name: N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine
• SMILES: CCc1c(OCC=C(Cl)Cl)cc(C)c(OCCCCCON=C(C)C)c1CC
• InChI: InChI=1S/C22H33Cl2NO3/c1-6-18-19(7-2)22(17(5)15-20(18)26-14-11-21(23)24)27-12-9-8-10-13-28-25-16(3)4/h11,15H,6-10,12-14H2,1-5H3
• InChIKey: OLPNBTKBJWZKSM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.42
LogP ≤ 5	6.78
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)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine?

The IUPAC name of N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine (CID 22963826) is N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine.

What is the SMILES notation for N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine?

The canonical SMILES for N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine is CCc1c(OCC=C(Cl)Cl)cc(C)c(OCCCCCON=C(C)C)c1CC.

What is the InChIKey of N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine?

The InChIKey is OLPNBTKBJWZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33Cl2NO3/c1-6-18-19(7-2)22(17(5)15-20(18)26-14-11-21(23)24)27-12-9-8-10-13-28-25-16(3)4/h11,15H,6-10,12-14H2,1-5H3.

What are the key properties of N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine?

N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine has a molecular weight of 430.42 g/mol, XLogP of 6.78, 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)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine is sourced from PubChem (CID 22963826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).