3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one

C27H20N2O6 — CID 3316718

About 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one (PubChem CID 3316718) has the molecular formula C27H20N2O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
• PubChem CID: 3316718
• Molecular Formula: C27H20N2O6
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.13
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
• InChI: InChI=1S/C27H20N2O6/c30-25(22-16-18-9-4-5-12-21(18)35-22)23-24(19-10-6-11-20(15-19)29(33)34)28(27(32)26(23)31)14-13-17-7-2-1-3-8-17/h1-12,15-16,24,31H,13-14H2
• InChIKey: RJRPFBNQKRKVKL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 113.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	5.16
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 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one (CID 3316718) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?

The InChIKey is RJRPFBNQKRKVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O6/c30-25(22-16-18-9-4-5-12-21(18)35-22)23-24(19-10-6-11-20(15-19)29(33)34)28(27(32)26(23)31)14-13-17-7-2-1-3-8-17/h1-12,15-16,24,31H,13-14H2.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one has a molecular weight of 468.47 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3316718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).