5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one

C22H16F3N3O6 — CID 2917865

About 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one

5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 2917865) has the molecular formula C22H16F3N3O6 and a molecular weight of 475.38 g/mol. Its IUPAC name is 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
• PubChem CID: 2917865
• Molecular Formula: C22H16F3N3O6
• Molecular Weight: 475.38 g/mol
• Exact Mass: 475.10
• IUPAC Name: 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
• SMILES: O=C1NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1
• InChI: InChI=1S/C22H16F3N3O6/c23-22(24,25)21(31)17(19(29)12-5-2-1-3-6-12)18(26-20(30)27-21)16-10-9-15(34-16)13-7-4-8-14(11-13)28(32)33/h1-11,17-18,31H,(H2,26,27,30)
• InChIKey: SWDHZKXTZGDMIV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 134.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.38
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?

The IUPAC name of 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 2917865) is 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one.

What is the SMILES notation for 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?

The canonical SMILES for 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1.

What is the InChIKey of 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?

The InChIKey is SWDHZKXTZGDMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O6/c23-22(24,25)21(31)17(19(29)12-5-2-1-3-6-12)18(26-20(30)27-21)16-10-9-15(34-16)13-7-4-8-14(11-13)28(32)33/h1-11,17-18,31H,(H2,26,27,30).

What are the key properties of 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?

5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 475.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2917865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).