2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine

C22H25Cl2NO4 — CID 139900552

About 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine

2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine (PubChem CID 139900552) has the molecular formula C22H25Cl2NO4 and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine.

Molecular Properties

• Compound Name: 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine
• PubChem CID: 139900552
• Molecular Formula: C22H25Cl2NO4
• Molecular Weight: 438.35 g/mol
• Exact Mass: 437.12
• IUPAC Name: 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine
• SMILES: CC(C=NOC(C)(C)C)Oc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1
• InChI: InChI=1S/C22H25Cl2NO4/c1-16(15-25-29-22(2,3)4)27-18-9-11-20(12-10-18)28-19-7-5-17(6-8-19)26-14-13-21(23)24/h5-13,15-16H,14H2,1-4H3
• InChIKey: QEZYHKLJEZAYBS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.35
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine?

The IUPAC name of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine (CID 139900552) is 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine.

What is the SMILES notation for 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine?

The canonical SMILES for 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine is CC(C=NOC(C)(C)C)Oc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1.

What is the InChIKey of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine?

The InChIKey is QEZYHKLJEZAYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO4/c1-16(15-25-29-22(2,3)4)27-18-9-11-20(12-10-18)28-19-7-5-17(6-8-19)26-14-13-21(23)24/h5-13,15-16H,14H2,1-4H3.

What are the key properties of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine?

2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine has a molecular weight of 438.35 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine is sourced from PubChem (CID 139900552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).