1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine

C27H26Cl4N2O4 — CID 54181381

About 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine

1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine (PubChem CID 54181381) has the molecular formula C27H26Cl4N2O4 and a molecular weight of 584.33 g/mol. Its IUPAC name is 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine.

Molecular Properties

• Compound Name: 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine
• PubChem CID: 54181381
• Molecular Formula: C27H26Cl4N2O4
• Molecular Weight: 584.33 g/mol
• Exact Mass: 582.06
• IUPAC Name: 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine
• SMILES: CC(C)ON=C(c1ccccc1)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
• InChI: InChI=1S/C27H26Cl4N2O4/c1-18(2)37-33-26(19-7-4-3-5-8-19)20-9-10-25(32-17-20)35-12-6-13-36-27-22(28)15-21(16-23(27)29)34-14-11-24(30)31/h3-5,7-11,15-18H,6,12-14H2,1-2H3
• InChIKey: PCAVWBQRICBVGC-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 62.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.33
LogP ≤ 5	8.11
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 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine?

The IUPAC name of 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine (CID 54181381) is 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine.

What is the SMILES notation for 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine?

The canonical SMILES for 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine is CC(C)ON=C(c1ccccc1)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1.

What is the InChIKey of 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine?

The InChIKey is PCAVWBQRICBVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl4N2O4/c1-18(2)37-33-26(19-7-4-3-5-8-19)20-9-10-25(32-17-20)35-12-6-13-36-27-22(28)15-21(16-23(27)29)34-14-11-24(30)31/h3-5,7-11,15-18H,6,12-14H2,1-2H3.

What are the key properties of 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine?

1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine has a molecular weight of 584.33 g/mol, XLogP of 8.11, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-3-pyridinyl]-1-phenyl-N-propan-2-yloxymethanimine is sourced from PubChem (CID 54181381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).