4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline

C21H24Cl2N2O3 — CID 139900506

About 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline

4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline (PubChem CID 139900506) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline.

Molecular Properties

• Compound Name: 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline
• PubChem CID: 139900506
• Molecular Formula: C21H24Cl2N2O3
• Molecular Weight: 423.34 g/mol
• Exact Mass: 422.12
• IUPAC Name: 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline
• SMILES: CC(C)(C)ON=CCNc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1
• InChI: InChI=1S/C21H24Cl2N2O3/c1-21(2,3)28-25-14-13-24-16-4-6-18(7-5-16)27-19-10-8-17(9-11-19)26-15-12-20(22)23/h4-12,14,24H,13,15H2,1-3H3
• InChIKey: WTQMUUBKBKGMIP-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 52.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.34
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
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 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline?

The IUPAC name of 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline (CID 139900506) is 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline.

What is the SMILES notation for 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline?

The canonical SMILES for 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline is CC(C)(C)ON=CCNc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1.

What is the InChIKey of 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline?

The InChIKey is WTQMUUBKBKGMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-21(2,3)28-25-14-13-24-16-4-6-18(7-5-16)27-19-10-8-17(9-11-19)26-15-12-20(22)23/h4-12,14,24H,13,15H2,1-3H3.

What are the key properties of 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline?

4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline has a molecular weight of 423.34 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline is sourced from PubChem (CID 139900506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).