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

C27H28N2O6 — CID 3399583

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

2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 3399583) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 3399583
• Molecular Formula: C27H28N2O6
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.19
• IUPAC Name: 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)cc1OCC
• InChI: InChI=1S/C27H28N2O6/c1-3-5-14-34-20-9-8-19(16-22(20)33-4-2)24-23(25(30)21-7-6-15-35-21)26(31)27(32)29(24)17-18-10-12-28-13-11-18/h6-13,15-16,24,31H,3-5,14,17H2,1-2H3
• InChIKey: FYSZATYKEYLIBD-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.03
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)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 3399583) is 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)cc1OCC.

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

The InChIKey is FYSZATYKEYLIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-3-5-14-34-20-9-8-19(16-22(20)33-4-2)24-23(25(30)21-7-6-15-35-21)26(31)27(32)29(24)17-18-10-12-28-13-11-18/h6-13,15-16,24,31H,3-5,14,17H2,1-2H3.

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

2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 476.53 g/mol, XLogP of 5.03, 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)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3399583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).