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

C26H27NO8 — CID 108580536

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

2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one (PubChem CID 108580536) has the molecular formula C26H27NO8 and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
• PubChem CID: 108580536
• Molecular Formula: C26H27NO8
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.17
• IUPAC Name: 2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
• SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1cccc(OC)c1OC
• InChI: InChI=1S/C26H27NO8/c1-31-13-7-12-27-21(16-9-6-11-18(33-3)25(16)34-4)20(23(29)26(27)30)22(28)19-14-15-8-5-10-17(32-2)24(15)35-19/h5-6,8-11,14,21,29H,7,12-13H2,1-4H3
• InChIKey: VJFHMUOFRQBPRY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	4.07
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-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one (CID 108580536) is 2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1cccc(OC)c1OC.

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

The InChIKey is VJFHMUOFRQBPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8/c1-31-13-7-12-27-21(16-9-6-11-18(33-3)25(16)34-4)20(23(29)26(27)30)22(28)19-14-15-8-5-10-17(32-2)24(15)35-19/h5-6,8-11,14,21,29H,7,12-13H2,1-4H3.

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

2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one has a molecular weight of 481.50 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108580536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).