(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one

C26H24Cl4N2O3 — CID 5388811

About (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one

(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one (PubChem CID 5388811) has the molecular formula C26H24Cl4N2O3 and a molecular weight of 554.30 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one.

Molecular Properties

• Compound Name: (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
• PubChem CID: 5388811
• Molecular Formula: C26H24Cl4N2O3
• Molecular Weight: 554.30 g/mol
• Exact Mass: 552.05
• IUPAC Name: (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
• SMILES: O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H24Cl4N2O3/c27-21-3-1-17(13-23(21)29)11-19-15-32(25(33)5-6-31-7-9-35-10-8-31)16-20(26(19)34)12-18-2-4-22(28)24(30)14-18/h1-4,11-14H,5-10,15-16H2/b19-11+,20-12+
• InChIKey: NPBPZFGWDSSVAN-AYKLPDECSA-N
• XLogP: 5.90
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.30
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?

The IUPAC name of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one (CID 5388811) is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one.

What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?

The canonical SMILES for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one is O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?

The InChIKey is NPBPZFGWDSSVAN-AYKLPDECSA-N. The full InChI is InChI=1S/C26H24Cl4N2O3/c27-21-3-1-17(13-23(21)29)11-19-15-32(25(33)5-6-31-7-9-35-10-8-31)16-20(26(19)34)12-18-2-4-22(28)24(30)14-18/h1-4,11-14H,5-10,15-16H2/b19-11+,20-12+.

What are the key properties of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?

(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one has a molecular weight of 554.30 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one is sourced from PubChem (CID 5388811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).