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

C24H14IN3O5 — CID 23960391

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

N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 23960391) has the molecular formula C24H14IN3O5 and a molecular weight of 551.30 g/mol. Its IUPAC name is N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 23960391
• Molecular Formula: C24H14IN3O5
• Molecular Weight: 551.30 g/mol
• Exact Mass: 551.00
• IUPAC Name: N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C24H14IN3O5/c25-16-5-1-4-15(11-16)24-27-19-13-17(7-8-21(19)33-24)26-23(29)22-10-9-20(32-22)14-3-2-6-18(12-14)28(30)31/h1-13H,(H,26,29)
• InChIKey: JBRXIEJLFUUTAH-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.30
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 23960391) is N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is JBRXIEJLFUUTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14IN3O5/c25-16-5-1-4-15(11-16)24-27-19-13-17(7-8-21(19)33-24)26-23(29)22-10-9-20(32-22)14-3-2-6-18(12-14)28(30)31/h1-13H,(H,26,29).

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

N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 551.30 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 23960391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).