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

C25H17N3O6 — CID 135761000

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

N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 135761000) has the molecular formula C25H17N3O6 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 135761000
• Molecular Formula: C25H17N3O6
• Molecular Weight: 455.43 g/mol
• Exact Mass: 455.11
• IUPAC Name: N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: Cc1ccc2oc(-c3cc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3O)nc2c1
• InChI: InChI=1S/C25H17N3O6/c1-14-6-9-22-18(12-14)27-25(34-22)17-13-15(7-8-20(17)29)26-24(30)23-11-10-21(33-23)16-4-2-3-5-19(16)28(31)32/h2-13,29H,1H3,(H,26,30)
• InChIKey: KOELWBWISODNES-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 131.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', '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-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 135761000) is N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is Cc1ccc2oc(-c3cc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3O)nc2c1.

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

The InChIKey is KOELWBWISODNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O6/c1-14-6-9-22-18(12-14)27-25(34-22)17-13-15(7-8-20(17)29)26-24(30)23-11-10-21(33-23)16-4-2-3-5-19(16)28(31)32/h2-13,29H,1H3,(H,26,30).

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

N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 455.43 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 135761000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).