N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide

C34H33F3N2O4 — CID 163740105

About N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide

N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 163740105) has the molecular formula C34H33F3N2O4 and a molecular weight of 590.64 g/mol. Its IUPAC name is N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
• PubChem CID: 163740105
• Molecular Formula: C34H33F3N2O4
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.24
• IUPAC Name: N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
• SMILES: Cc1cc(/C=C2\CC(NC(=O)c3ccc(OCCN4CCOCC4)cc3)C/C(=C\c3ccc(F)c(F)c3)C2=O)ccc1F
• InChI: InChI=1S/C34H33F3N2O4/c1-22-16-23(2-8-30(22)35)17-26-20-28(21-27(33(26)40)18-24-3-9-31(36)32(37)19-24)38-34(41)25-4-6-29(7-5-25)43-15-12-39-10-13-42-14-11-39/h2-9,16-19,28H,10-15,20-21H2,1H3,(H,38,41)/b26-17+,27-18+
• InChIKey: OXUQPVUHFMRIIF-HEPXYTLMSA-N
• XLogP: 5.75
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?

The IUPAC name of N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 163740105) is N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide.

What is the SMILES notation for N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?

The canonical SMILES for N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide is Cc1cc(/C=C2\CC(NC(=O)c3ccc(OCCN4CCOCC4)cc3)C/C(=C\c3ccc(F)c(F)c3)C2=O)ccc1F.

What is the InChIKey of N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?

The InChIKey is OXUQPVUHFMRIIF-HEPXYTLMSA-N. The full InChI is InChI=1S/C34H33F3N2O4/c1-22-16-23(2-8-30(22)35)17-26-20-28(21-27(33(26)40)18-24-3-9-31(36)32(37)19-24)38-34(41)25-4-6-29(7-5-25)43-15-12-39-10-13-42-14-11-39/h2-9,16-19,28H,10-15,20-21H2,1H3,(H,38,41)/b26-17+,27-18+.

What are the key properties of N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?

N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 590.64 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 163740105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).