[2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate

C25H19FN4O7 — CID 46352353

About [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate

[2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate (PubChem CID 46352353) has the molecular formula C25H19FN4O7 and a molecular weight of 506.45 g/mol. Its IUPAC name is [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
• PubChem CID: 46352353
• Molecular Formula: C25H19FN4O7
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.12
• IUPAC Name: [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
• SMILES: CC(=O)Oc1ccc([N+](=O)[O-])cc1C1=NN(C(C)=O)C(c2ccc(NC(=O)c3ccc(F)cc3)cc2)O1
• InChI: InChI=1S/C25H19FN4O7/c1-14(31)29-25(17-5-9-19(10-6-17)27-23(33)16-3-7-18(26)8-4-16)37-24(28-29)21-13-20(30(34)35)11-12-22(21)36-15(2)32/h3-13,25H,1-2H3,(H,27,33)
• InChIKey: WPUJEGZAHDSMRV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 140.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?

The IUPAC name of [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate (CID 46352353) is [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate.

What is the SMILES notation for [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?

The canonical SMILES for [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1C1=NN(C(C)=O)C(c2ccc(NC(=O)c3ccc(F)cc3)cc2)O1.

What is the InChIKey of [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?

The InChIKey is WPUJEGZAHDSMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O7/c1-14(31)29-25(17-5-9-19(10-6-17)27-23(33)16-3-7-18(26)8-4-16)37-24(28-29)21-13-20(30(34)35)11-12-22(21)36-15(2)32/h3-13,25H,1-2H3,(H,27,33).

What are the key properties of [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?

[2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate has a molecular weight of 506.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate is sourced from PubChem (CID 46352353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).