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

C33H31N3O5 — CID 23998823

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

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide (PubChem CID 23998823) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide
• PubChem CID: 23998823
• Molecular Formula: C33H31N3O5
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.23
• IUPAC Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide
• SMILES: O=C1CC(N(CCC2=CCCCC2)C(=O)COc2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C33H31N3O5/c37-30-21-28(35(20-19-23-9-3-1-4-10-23)31(38)22-40-26-11-5-2-6-12-26)33(39)36(30)25-17-15-24(16-18-25)32-34-27-13-7-8-14-29(27)41-32/h2,5-9,11-18,28H,1,3-4,10,19-22H2
• InChIKey: TXLMVNRFZMKODL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 92.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide?

The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide (CID 23998823) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide is O=C1CC(N(CCC2=CCCCC2)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-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide?

The InChIKey is TXLMVNRFZMKODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5/c37-30-21-28(35(20-19-23-9-3-1-4-10-23)31(38)22-40-26-11-5-2-6-12-26)33(39)36(30)25-17-15-24(16-18-25)32-34-27-13-7-8-14-29(27)41-32/h2,5-9,11-18,28H,1,3-4,10,19-22H2.

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

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide has a molecular weight of 549.63 g/mol, XLogP of 5.92, 9 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-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 23998823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).