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

C33H33NO6 — CID 4730149

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

1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4730149) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4730149
• Molecular Formula: C33H33NO6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.23
• IUPAC Name: 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C33H33NO6/c1-3-4-5-9-19-39-25-17-15-23(16-18-25)29-28(31(36)33(37)34(29)21-22-11-7-6-8-12-22)30(35)27-20-24-13-10-14-26(38-2)32(24)40-27/h6-8,10-18,20,29,36H,3-5,9,19,21H2,1-2H3
• InChIKey: SSEJHSOPYANAKU-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	7.18
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 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4730149) is 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCCCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2)cc1.

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

The InChIKey is SSEJHSOPYANAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6/c1-3-4-5-9-19-39-25-17-15-23(16-18-25)29-28(31(36)33(37)34(29)21-22-11-7-6-8-12-22)30(35)27-20-24-13-10-14-26(38-2)32(24)40-27/h6-8,10-18,20,29,36H,3-5,9,19,21H2,1-2H3.

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

1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 539.63 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4730149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).