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

C29H24N4O6 — CID 23916542

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

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide (PubChem CID 23916542) has the molecular formula C29H24N4O6 and a molecular weight of 524.53 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide
• PubChem CID: 23916542
• Molecular Formula: C29H24N4O6
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.17
• IUPAC Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide
• SMILES: O=C1CC(N(C(=O)c2cccc([N+](=O)[O-])c2)C2CCCC2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C29H24N4O6/c34-26-17-24(31(20-7-1-2-8-20)28(35)19-6-5-9-22(16-19)33(37)38)29(36)32(26)21-14-12-18(13-15-21)27-30-23-10-3-4-11-25(23)39-27/h3-6,9-16,20,24H,1-2,7-8,17H2
• InChIKey: ACCISPWMPVYUKQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 126.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-cyclopentyl-3-nitrobenzamide?

The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide (CID 23916542) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide.

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

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide is O=C1CC(N(C(=O)c2cccc([N+](=O)[O-])c2)C2CCCC2)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-cyclopentyl-3-nitrobenzamide?

The InChIKey is ACCISPWMPVYUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O6/c34-26-17-24(31(20-7-1-2-8-20)28(35)19-6-5-9-22(16-19)33(37)38)29(36)32(26)21-14-12-18(13-15-21)27-30-23-10-3-4-11-25(23)39-27/h3-6,9-16,20,24H,1-2,7-8,17H2.

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

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide has a molecular weight of 524.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-cyclopentyl-3-nitrobenzamide is sourced from PubChem (CID 23916542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).