N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide

C33H26ClN3O4 — CID 23743775

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide (PubChem CID 23743775) has the molecular formula C33H26ClN3O4 and a molecular weight of 564.04 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide
• PubChem CID: 23743775
• Molecular Formula: C33H26ClN3O4
• Molecular Weight: 564.04 g/mol
• Exact Mass: 563.16
• IUPAC Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide
• SMILES: O=C1CC(N(CCc2ccccc2)C(=O)Cc2ccc(Cl)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C33H26ClN3O4/c34-25-14-10-23(11-15-25)20-30(38)36(19-18-22-6-2-1-3-7-22)28-21-31(39)37(33(28)40)26-16-12-24(13-17-26)32-35-27-8-4-5-9-29(27)41-32/h1-17,28H,18-21H2
• InChIKey: UKPRLMYCVJGDJG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 83.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.04
LogP ≤ 5	6.09
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]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide?

The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide (CID 23743775) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide is O=C1CC(N(CCc2ccccc2)C(=O)Cc2ccc(Cl)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.

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

The InChIKey is UKPRLMYCVJGDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN3O4/c34-25-14-10-23(11-15-25)20-30(38)36(19-18-22-6-2-1-3-7-22)28-21-31(39)37(33(28)40)26-16-12-24(13-17-26)32-35-27-8-4-5-9-29(27)41-32/h1-17,28H,18-21H2.

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

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide has a molecular weight of 564.04 g/mol, XLogP of 6.09, 8 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]-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 23743775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).