N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C28H22N4O4 — CID 4510102

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

N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 4510102) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 4510102
• Molecular Formula: C28H22N4O4
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.16
• IUPAC Name: N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H22N4O4/c33-27(19-10-12-24(25(16-19)32(34)35)31-14-3-4-15-31)29-20-11-13-26-23(17-20)30-28(36-26)22-9-5-7-18-6-1-2-8-21(18)22/h1-2,5-13,16-17H,3-4,14-15H2,(H,29,33)
• InChIKey: POCCDPKPRWPYMT-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 101.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	6.41
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 N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 4510102) is N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

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

The InChIKey is POCCDPKPRWPYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c33-27(19-10-12-24(25(16-19)32(34)35)31-14-3-4-15-31)29-20-11-13-26-23(17-20)30-28(36-26)22-9-5-7-18-6-1-2-8-21(18)22/h1-2,5-13,16-17H,3-4,14-15H2,(H,29,33).

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

N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 478.51 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4510102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).