N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide

C21H13BrClN3O5 — CID 23939099

About N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide

N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 23939099) has the molecular formula C21H13BrClN3O5 and a molecular weight of 502.71 g/mol. Its IUPAC name is N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide
• PubChem CID: 23939099
• Molecular Formula: C21H13BrClN3O5
• Molecular Weight: 502.71 g/mol
• Exact Mass: 500.97
• IUPAC Name: N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide
• SMILES: O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1
• InChI: InChI=1S/C21H13BrClN3O5/c22-12-1-7-17(23)16(9-12)21-25-18-10-13(2-8-19(18)31-21)24-20(27)11-30-15-5-3-14(4-6-15)26(28)29/h1-10H,11H2,(H,24,27)
• InChIKey: XCWNBBZCTSLRFL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 107.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	5.84
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-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide?

The IUPAC name of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide (CID 23939099) is N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide.

What is the SMILES notation for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide?

The canonical SMILES for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1.

What is the InChIKey of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide?

The InChIKey is XCWNBBZCTSLRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O5/c22-12-1-7-17(23)16(9-12)21-25-18-10-13(2-8-19(18)31-21)24-20(27)11-30-15-5-3-14(4-6-15)26(28)29/h1-10H,11H2,(H,24,27).

What are the key properties of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide?

N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 502.71 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 23939099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).