2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide

C24H13Cl2N3O4 — CID 17117135

About 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide

2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (PubChem CID 17117135) has the molecular formula C24H13Cl2N3O4 and a molecular weight of 478.29 g/mol. Its IUPAC name is 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
• PubChem CID: 17117135
• Molecular Formula: C24H13Cl2N3O4
• Molecular Weight: 478.29 g/mol
• Exact Mass: 477.03
• IUPAC Name: 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
• SMILES: O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C24H13Cl2N3O4/c25-19-6-2-3-15-16(19)4-1-5-17(15)24-28-21-11-13(7-10-22(21)33-24)27-23(30)18-12-14(29(31)32)8-9-20(18)26/h1-12H,(H,27,30)
• InChIKey: WNXUNORMYKAPSV-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.29
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (CID 17117135) is 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide is O=C(Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?

The InChIKey is WNXUNORMYKAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2N3O4/c25-19-6-2-3-15-16(19)4-1-5-17(15)24-28-21-11-13(7-10-22(21)33-24)27-23(30)18-12-14(29(31)32)8-9-20(18)26/h1-12H,(H,27,30).

What are the key properties of 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?

2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide has a molecular weight of 478.29 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 17117135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).