N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide

C28H24FN3O4 — CID 23888524

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide (PubChem CID 23888524) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide
• PubChem CID: 23888524
• Molecular Formula: C28H24FN3O4
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.18
• IUPAC Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide
• SMILES: CCC(C)N(C(=O)c1ccc(F)cc1)C1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O
• InChI: InChI=1S/C28H24FN3O4/c1-3-17(2)31(27(34)19-8-12-20(29)13-9-19)23-16-25(33)32(28(23)35)21-14-10-18(11-15-21)26-30-22-6-4-5-7-24(22)36-26/h4-15,17,23H,3,16H2,1-2H3
• InChIKey: ZQQUGKFDBHCIAS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 83.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide?

The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide (CID 23888524) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide.

What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide?

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide is CCC(C)N(C(=O)c1ccc(F)cc1)C1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O.

What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide?

The InChIKey is ZQQUGKFDBHCIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-3-17(2)31(27(34)19-8-12-20(29)13-9-19)23-16-25(33)32(28(23)35)21-14-10-18(11-15-21)26-30-22-6-4-5-7-24(22)36-26/h4-15,17,23H,3,16H2,1-2H3.

What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide?

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide has a molecular weight of 485.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide is sourced from PubChem (CID 23888524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).