2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one

C33H33NO8 — CID 4866309

About 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one (PubChem CID 4866309) has the molecular formula C33H33NO8 and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
• PubChem CID: 4866309
• Molecular Formula: C33H33NO8
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.22
• IUPAC Name: 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCOC)ccc1OCc1ccccc1
• InChI: InChI=1S/C33H33NO8/c1-4-40-26-18-22(14-15-24(26)41-20-21-10-6-5-7-11-21)29-28(31(36)33(37)34(29)16-9-17-38-2)30(35)27-19-23-12-8-13-25(39-3)32(23)42-27/h5-8,10-15,18-19,29,36H,4,9,16-17,20H2,1-3H3
• InChIKey: YBRSFPFRHNOBIK-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one (CID 4866309) is 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCOC)ccc1OCc1ccccc1.

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

The InChIKey is YBRSFPFRHNOBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO8/c1-4-40-26-18-22(14-15-24(26)41-20-21-10-6-5-7-11-21)29-28(31(36)33(37)34(29)16-9-17-38-2)30(35)27-19-23-12-8-13-25(39-3)32(23)42-27/h5-8,10-15,18-19,29,36H,4,9,16-17,20H2,1-3H3.

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

2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one has a molecular weight of 571.63 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4866309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).