(E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine

C19H19Cl4NO3S — CID 18430178

About (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine

(E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine (PubChem CID 18430178) has the molecular formula C19H19Cl4NO3S and a molecular weight of 483.24 g/mol. Its IUPAC name is (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine.

Molecular Properties

• Compound Name: (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine
• PubChem CID: 18430178
• Molecular Formula: C19H19Cl4NO3S
• Molecular Weight: 483.24 g/mol
• Exact Mass: 480.98
• IUPAC Name: (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine
• SMILES: CCCCO/N=C/c1ccc(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)s1
• InChI: InChI=1S/C19H19Cl4NO3S/c1-2-3-7-27-24-11-14-4-5-15(28-14)12-26-19-16(20)9-13(10-17(19)21)25-8-6-18(22)23/h4-6,9-11H,2-3,7-8,12H2,1H3/b24-11+
• InChIKey: UJPKOYFSLFLUPO-BHGWPJFGSA-N
• XLogP: 7.48
• TPSA: 40.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.24
LogP ≤ 5	7.48
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine?

The IUPAC name of (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine (CID 18430178) is (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine.

What is the SMILES notation for (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine?

The canonical SMILES for (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine is CCCCO/N=C/c1ccc(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)s1.

What is the InChIKey of (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine?

The InChIKey is UJPKOYFSLFLUPO-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H19Cl4NO3S/c1-2-3-7-27-24-11-14-4-5-15(28-14)12-26-19-16(20)9-13(10-17(19)21)25-8-6-18(22)23/h4-6,9-11H,2-3,7-8,12H2,1H3/b24-11+.

What are the key properties of (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine?

(E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine has a molecular weight of 483.24 g/mol, XLogP of 7.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-butoxy-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]methanimine is sourced from PubChem (CID 18430178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).