N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide

C32H24FN3O5 — CID 23998836

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide (PubChem CID 23998836) has the molecular formula C32H24FN3O5 and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide
• PubChem CID: 23998836
• Molecular Formula: C32H24FN3O5
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.17
• IUPAC Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide
• SMILES: O=C1CC(N(Cc2ccc(F)cc2)C(=O)COc2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C32H24FN3O5/c33-23-14-10-21(11-15-23)19-35(30(38)20-40-25-6-2-1-3-7-25)27-18-29(37)36(32(27)39)24-16-12-22(13-17-24)31-34-26-8-4-5-9-28(26)41-31/h1-17,27H,18-20H2
• InChIKey: MNGUMZPKLUYFQE-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 92.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(4-fluorophenyl)methyl]-2-phenoxyacetamide?

The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide (CID 23998836) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide is O=C1CC(N(Cc2ccc(F)cc2)C(=O)COc2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.

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

The InChIKey is MNGUMZPKLUYFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN3O5/c33-23-14-10-21(11-15-23)19-35(30(38)20-40-25-6-2-1-3-7-25)27-18-29(37)36(32(27)39)24-16-12-22(13-17-24)31-34-26-8-4-5-9-28(26)41-31/h1-17,27H,18-20H2.

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

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide has a molecular weight of 549.56 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(4-fluorophenyl)methyl]-2-phenoxyacetamide is sourced from PubChem (CID 23998836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).