N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

C25H16ClN3O5 — CID 3898636

About N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 3898636) has the molecular formula C25H16ClN3O5 and a molecular weight of 473.87 g/mol. Its IUPAC name is N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 3898636
• Molecular Formula: C25H16ClN3O5
• Molecular Weight: 473.87 g/mol
• Exact Mass: 473.08
• IUPAC Name: N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)c(Cl)c1
• InChI: InChI=1S/C25H16ClN3O5/c1-14-5-7-18(19(26)11-14)25-28-20-13-16(6-8-22(20)34-25)27-24(30)23-10-9-21(33-23)15-3-2-4-17(12-15)29(31)32/h2-13H,1H3,(H,27,30)
• InChIKey: DAUFQRGRTHRPQL-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.87
LogP ≤ 5	6.88
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-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 3898636) is N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is Cc1ccc(-c2nc3cc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)ccc3o2)c(Cl)c1.

What is the InChIKey of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The InChIKey is DAUFQRGRTHRPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O5/c1-14-5-7-18(19(26)11-14)25-28-20-13-16(6-8-22(20)34-25)27-24(30)23-10-9-21(33-23)15-3-2-4-17(12-15)29(31)32/h2-13H,1H3,(H,27,30).

What are the key properties of N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 473.87 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3898636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).