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

C25H16ClN3O5 — CID 23849697

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

N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide (PubChem CID 23849697) has the molecular formula C25H16ClN3O5 and a molecular weight of 473.87 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide
• PubChem CID: 23849697
• Molecular Formula: C25H16ClN3O5
• Molecular Weight: 473.87 g/mol
• Exact Mass: 473.08
• IUPAC Name: N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)o1
• InChI: InChI=1S/C25H16ClN3O5/c1-14-12-16(29(31)32)7-8-17(14)21-10-11-23(33-21)24(30)27-15-6-9-22-20(13-15)28-25(34-22)18-4-2-3-5-19(18)26/h2-13H,1H3,(H,27,30)
• InChIKey: KXJOGLZOQRJJJB-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-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide (CID 23849697) is N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide is Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)o1.

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

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

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

N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-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-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 23849697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).