2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide

C25H22N4O5 — CID 46107738

About 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide

2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide (PubChem CID 46107738) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
• PubChem CID: 46107738
• Molecular Formula: C25H22N4O5
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.16
• IUPAC Name: 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
• SMILES: COc1ccccc1-c1ccc2oc(C3CCCN3C(=O)Nc3ccc([N+](=O)[O-])cc3)nc2c1
• InChI: InChI=1S/C25H22N4O5/c1-33-22-7-3-2-5-19(22)16-8-13-23-20(15-16)27-24(34-23)21-6-4-14-28(21)25(30)26-17-9-11-18(12-10-17)29(31)32/h2-3,5,7-13,15,21H,4,6,14H2,1H3,(H,26,30)
• InChIKey: JXISNXYICJBIPK-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide?

The IUPAC name of 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide (CID 46107738) is 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide?

The canonical SMILES for 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide is COc1ccccc1-c1ccc2oc(C3CCCN3C(=O)Nc3ccc([N+](=O)[O-])cc3)nc2c1.

What is the InChIKey of 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide?

The InChIKey is JXISNXYICJBIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-33-22-7-3-2-5-19(22)16-8-13-23-20(15-16)27-24(34-23)21-6-4-14-28(21)25(30)26-17-9-11-18(12-10-17)29(31)32/h2-3,5,7-13,15,21H,4,6,14H2,1H3,(H,26,30).

What are the key properties of 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide?

2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]-N-(4-nitrophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 46107738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).