N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

C24H13BrClN3O5 — CID 2718775

About N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 2718775) has the molecular formula C24H13BrClN3O5 and a molecular weight of 538.74 g/mol. Its IUPAC name is N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 2718775
• Molecular Formula: C24H13BrClN3O5
• Molecular Weight: 538.74 g/mol
• Exact Mass: 536.97
• IUPAC Name: N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C24H13BrClN3O5/c25-14-4-6-18(26)17(11-14)24-28-19-12-15(5-7-21(19)34-24)27-23(30)22-9-8-20(33-22)13-2-1-3-16(10-13)29(31)32/h1-12H,(H,27,30)
• InChIKey: KAOOCJHUXBPMSX-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	7.33
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]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 2718775) is N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

What is the InChIKey of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The InChIKey is KAOOCJHUXBPMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrClN3O5/c25-14-4-6-18(26)17(11-14)24-28-19-12-15(5-7-21(19)34-24)27-23(30)22-9-8-20(33-22)13-2-1-3-16(10-13)29(31)32/h1-12H,(H,27,30).

What are the key properties of N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 538.74 g/mol, XLogP of 7.33, 5 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]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 2718775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).