N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H22N4O5 — CID 4510096

About N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 4510096) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 4510096
• Molecular Formula: C25H22N4O5
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.16
• IUPAC Name: N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: COc1ccc(-c2nc3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3o2)cc1
• InChI: InChI=1S/C25H22N4O5/c1-33-19-8-4-16(5-9-19)25-27-20-15-18(7-11-23(20)34-25)26-24(30)17-6-10-21(22(14-17)29(31)32)28-12-2-3-13-28/h4-11,14-15H,2-3,12-13H2,1H3,(H,26,30)
• InChIKey: MHOBVTIGUWYQDY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 4510096) is N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1ccc(-c2nc3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3o2)cc1.

What is the InChIKey of N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is MHOBVTIGUWYQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-33-19-8-4-16(5-9-19)25-27-20-15-18(7-11-23(20)34-25)26-24(30)17-6-10-21(22(14-17)29(31)32)28-12-2-3-13-28/h4-11,14-15H,2-3,12-13H2,1H3,(H,26,30).

What are the key properties of N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 458.47 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4510096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).