4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one

C31H28N2O5 — CID 108669873

About 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108669873) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108669873
• Molecular Formula: C31H28N2O5
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.20
• IUPAC Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(N5CCCC5)cc4)C3c3cccc(C)c3)oc12
• InChI: InChI=1S/C31H28N2O5/c1-19-7-5-8-20(17-19)27-26(28(34)25-18-21-9-6-10-24(37-2)30(21)38-25)29(35)31(36)33(27)23-13-11-22(12-14-23)32-15-3-4-16-32/h5-14,17-18,27,35H,3-4,15-16H2,1-2H3
• InChIKey: WBUQAGXPYWTANH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one (CID 108669873) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(N5CCCC5)cc4)C3c3cccc(C)c3)oc12.

What is the InChIKey of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one?

The InChIKey is WBUQAGXPYWTANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-19-7-5-8-20(17-19)27-26(28(34)25-18-21-9-6-10-24(37-2)30(21)38-25)29(35)31(36)33(27)23-13-11-22(12-14-23)32-15-3-4-16-32/h5-14,17-18,27,35H,3-4,15-16H2,1-2H3.

What are the key properties of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one?

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 508.57 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108669873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).