2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one

C26H27NO7 — CID 3399582

About 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one

2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3399582) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 3399582
• Molecular Formula: C26H27NO7
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.18
• IUPAC Name: 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)cc1OCC
• InChI: InChI=1S/C26H27NO7/c1-3-5-12-33-19-11-10-17(15-21(19)31-4-2)23-22(24(28)20-9-7-14-34-20)25(29)26(30)27(23)16-18-8-6-13-32-18/h6-11,13-15,23,29H,3-5,12,16H2,1-2H3
• InChIKey: AIGDPFIJYSJWMZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one (CID 3399582) is 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)cc1OCC.

What is the InChIKey of 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is AIGDPFIJYSJWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-3-5-12-33-19-11-10-17(15-21(19)31-4-2)23-22(24(28)20-9-7-14-34-20)25(29)26(30)27(23)16-18-8-6-13-32-18/h6-11,13-15,23,29H,3-5,12,16H2,1-2H3.

What are the key properties of 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one?

2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 465.50 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3399582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).