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

C23H27Cl2NO3 — CID 139900475

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

4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine (PubChem CID 139900475) has the molecular formula C23H27Cl2NO3 and a molecular weight of 436.38 g/mol. Its IUPAC name is 4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine.

Molecular Properties

• Compound Name: 4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine
• PubChem CID: 139900475
• Molecular Formula: C23H27Cl2NO3
• Molecular Weight: 436.38 g/mol
• Exact Mass: 435.14
• IUPAC Name: 4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine
• SMILES: CC(CCc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)=NOC(C)(C)C
• InChI: InChI=1S/C23H27Cl2NO3/c1-17(26-29-23(2,3)4)5-6-18-7-9-20(10-8-18)28-21-13-11-19(12-14-21)27-16-15-22(24)25/h7-15H,5-6,16H2,1-4H3
• InChIKey: IEPHEXMGDJENHV-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.38
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine?

The IUPAC name of 4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine (CID 139900475) is 4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine.

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

The canonical SMILES for 4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine is CC(CCc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)=NOC(C)(C)C.

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

The InChIKey is IEPHEXMGDJENHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO3/c1-17(26-29-23(2,3)4)5-6-18-7-9-20(10-8-18)28-21-13-11-19(12-14-21)27-16-15-22(24)25/h7-15H,5-6,16H2,1-4H3.

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

4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine has a molecular weight of 436.38 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine is sourced from PubChem (CID 139900475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).