4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one

C28H31NO6 — CID 108585842

About 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one (PubChem CID 108585842) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one
• PubChem CID: 108585842
• Molecular Formula: C28H31NO6
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.22
• IUPAC Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC)cc1
• InChI: InChI=1S/C28H31NO6/c1-4-6-7-16-34-20-13-11-18(12-14-20)24-23(26(31)28(32)29(24)15-5-2)25(30)22-17-19-9-8-10-21(33-3)27(19)35-22/h8-14,17,24,31H,4-7,15-16H2,1-3H3
• InChIKey: GOFQKQJKSODWAM-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one (CID 108585842) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCC)cc1.

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

The InChIKey is GOFQKQJKSODWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-4-6-7-16-34-20-13-11-18(12-14-20)24-23(26(31)28(32)29(24)15-5-2)25(30)22-17-19-9-8-10-21(33-3)27(19)35-22/h8-14,17,24,31H,4-7,15-16H2,1-3H3.

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

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one has a molecular weight of 477.56 g/mol, XLogP of 6.00, 11 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-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108585842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).