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

C39H36F4N2O3 — CID 171835472

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

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide (PubChem CID 171835472) has the molecular formula C39H36F4N2O3 and a molecular weight of 656.72 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide
• PubChem CID: 171835472
• Molecular Formula: C39H36F4N2O3
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.27
• IUPAC Name: N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide
• SMILES: CCN(CC)CCOc1ccc(-c2ccc(C(=O)NC3C/C(=C\c4ccc(F)c(F)c4)C(=O)/C(=C/c4ccc(F)c(F)c4)C3)cc2)cc1
• InChI: InChI=1S/C39H36F4N2O3/c1-3-45(4-2)17-18-48-33-13-11-28(12-14-33)27-7-9-29(10-8-27)39(47)44-32-23-30(19-25-5-15-34(40)36(42)21-25)38(46)31(24-32)20-26-6-16-35(41)37(43)22-26/h5-16,19-22,32H,3-4,17-18,23-24H2,1-2H3,(H,44,47)/b30-19+,31-20+
• InChIKey: ZQZHZGMLXOVAQA-LVXWCJCWSA-N
• XLogP: 8.26
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	8.26
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-[4-[2-(diethylamino)ethoxy]phenyl]benzamide?

The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide (CID 171835472) is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide.

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

The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide is CCN(CC)CCOc1ccc(-c2ccc(C(=O)NC3C/C(=C\c4ccc(F)c(F)c4)C(=O)/C(=C/c4ccc(F)c(F)c4)C3)cc2)cc1.

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

The InChIKey is ZQZHZGMLXOVAQA-LVXWCJCWSA-N. The full InChI is InChI=1S/C39H36F4N2O3/c1-3-45(4-2)17-18-48-33-13-11-28(12-14-33)27-7-9-29(10-8-27)39(47)44-32-23-30(19-25-5-15-34(40)36(42)21-25)38(46)31(24-32)20-26-6-16-35(41)37(43)22-26/h5-16,19-22,32H,3-4,17-18,23-24H2,1-2H3,(H,44,47)/b30-19+,31-20+.

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

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide has a molecular weight of 656.72 g/mol, XLogP of 8.26, 11 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-[4-[2-(diethylamino)ethoxy]phenyl]benzamide is sourced from PubChem (CID 171835472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).