N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide

C31H28F4N2O3 — CID 139371322

About N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide (PubChem CID 139371322) has the molecular formula C31H28F4N2O3 and a molecular weight of 552.57 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
• PubChem CID: 139371322
• Molecular Formula: C31H28F4N2O3
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.20
• IUPAC Name: N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
• SMILES: CN(C)CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
• InChI: InChI=1S/C31H28F4N2O3/c1-37(2)11-12-40-25-7-5-21(6-8-25)31(39)36-24-17-22(13-19-3-9-26(32)28(34)15-19)30(38)23(18-24)14-20-4-10-27(33)29(35)16-20/h3-10,13-16,24H,11-12,17-18H2,1-2H3,(H,36,39)/b22-13+,23-14+
• InChIKey: PSYKEGJIMNAEOE-MSKUYSOUSA-N
• XLogP: 5.81
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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 N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide?

The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide (CID 139371322) is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide.

What is the SMILES notation for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide?

The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide is CN(C)CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1.

What is the InChIKey of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide?

The InChIKey is PSYKEGJIMNAEOE-MSKUYSOUSA-N. The full InChI is InChI=1S/C31H28F4N2O3/c1-37(2)11-12-40-25-7-5-21(6-8-25)31(39)36-24-17-22(13-19-3-9-26(32)28(34)15-19)30(38)23(18-24)14-20-4-10-27(33)29(35)16-20/h3-10,13-16,24H,11-12,17-18H2,1-2H3,(H,36,39)/b22-13+,23-14+.

What are the key properties of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide?

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide has a molecular weight of 552.57 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide is sourced from PubChem (CID 139371322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).