N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide

C29H27N3O4 — CID 23774560

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide (PubChem CID 23774560) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide
• PubChem CID: 23774560
• Molecular Formula: C29H27N3O4
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N(C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)C(C)(C)C)c1
• InChI: InChI=1S/C29H27N3O4/c1-18-8-7-9-20(16-18)27(34)32(29(2,3)4)23-17-25(33)31(28(23)35)21-14-12-19(13-15-21)26-30-22-10-5-6-11-24(22)36-26/h5-16,23H,17H2,1-4H3
• InChIKey: IJGQUXLJCVLATD-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.38
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-tert-butyl-3-methylbenzamide?

The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide (CID 23774560) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide.

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

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide is Cc1cccc(C(=O)N(C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)C(C)(C)C)c1.

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

The InChIKey is IJGQUXLJCVLATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-18-8-7-9-20(16-18)27(34)32(29(2,3)4)23-17-25(33)31(28(23)35)21-14-12-19(13-15-21)26-30-22-10-5-6-11-24(22)36-26/h5-16,23H,17H2,1-4H3.

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

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide has a molecular weight of 481.55 g/mol, XLogP of 5.38, 4 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-tert-butyl-3-methylbenzamide is sourced from PubChem (CID 23774560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).