N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine

C23H26Cl4N2O4 — CID 54001299

About N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine

N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine (PubChem CID 54001299) has the molecular formula C23H26Cl4N2O4 and a molecular weight of 536.28 g/mol. Its IUPAC name is N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine.

Molecular Properties

• Compound Name: N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine
• PubChem CID: 54001299
• Molecular Formula: C23H26Cl4N2O4
• Molecular Weight: 536.28 g/mol
• Exact Mass: 534.06
• IUPAC Name: N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine
• SMILES: CCCCON=CCc1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
• InChI: InChI=1S/C23H26Cl4N2O4/c1-2-3-12-33-29-9-7-17-5-6-22(28-16-17)31-10-4-11-32-23-19(24)14-18(15-20(23)25)30-13-8-21(26)27/h5-6,8-9,14-16H,2-4,7,10-13H2,1H3
• InChIKey: KLURNROYOYIARZ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 62.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.28
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine?

The IUPAC name of N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine (CID 54001299) is N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine.

What is the SMILES notation for N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine?

The canonical SMILES for N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine is CCCCON=CCc1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1.

What is the InChIKey of N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine?

The InChIKey is KLURNROYOYIARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl4N2O4/c1-2-3-12-33-29-9-7-17-5-6-22(28-16-17)31-10-4-11-32-23-19(24)14-18(15-20(23)25)30-13-8-21(26)27/h5-6,8-9,14-16H,2-4,7,10-13H2,1H3.

What are the key properties of N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine?

N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine has a molecular weight of 536.28 g/mol, XLogP of 7.28, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butoxy-2-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]ethanimine is sourced from PubChem (CID 54001299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).