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

C33H33NO6 — CID 4582816

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one (PubChem CID 4582816) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
• PubChem CID: 4582816
• Molecular Formula: C33H33NO6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.23
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCc2ccccc2)cc1OC
• InChI: InChI=1S/C33H33NO6/c1-3-4-10-19-39-26-16-15-24(21-27(26)38-2)30-29(31(35)28-20-23-13-8-9-14-25(23)40-28)32(36)33(37)34(30)18-17-22-11-6-5-7-12-22/h5-9,11-16,20-21,30,36H,3-4,10,17-19H2,1-2H3
• InChIKey: XKTRGVOYIWZGJH-UHFFFAOYSA-N
• XLogP: 6.83
• 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	6.83
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 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one (CID 4582816) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCc2ccccc2)cc1OC.

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

The InChIKey is XKTRGVOYIWZGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6/c1-3-4-10-19-39-26-16-15-24(21-27(26)38-2)30-29(31(35)28-20-23-13-8-9-14-25(23)40-28)32(36)33(37)34(30)18-17-22-11-6-5-7-12-22/h5-9,11-16,20-21,30,36H,3-4,10,17-19H2,1-2H3.

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one has a molecular weight of 539.63 g/mol, XLogP of 6.83, 12 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-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4582816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).