2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one

C26H31NO4 — CID 108636288

About 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one

2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one (PubChem CID 108636288) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one
• PubChem CID: 108636288
• Molecular Formula: C26H31NO4
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.23
• IUPAC Name: 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2CCC)cc1
• InChI: InChI=1S/C26H31NO4/c1-3-5-18-31-21-14-12-20(13-15-21)24-23(25(29)26(30)27(24)17-4-2)22(28)16-11-19-9-7-6-8-10-19/h6-10,12-15,24,29H,3-5,11,16-18H2,1-2H3
• InChIKey: ZNLQZWPFTZSXHK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one (CID 108636288) is 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2CCC)cc1.

What is the InChIKey of 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one?

The InChIKey is ZNLQZWPFTZSXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-3-5-18-31-21-14-12-20(13-15-21)24-23(25(29)26(30)27(24)17-4-2)22(28)16-11-19-9-7-6-8-10-19/h6-10,12-15,24,29H,3-5,11,16-18H2,1-2H3.

What are the key properties of 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one?

2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one has a molecular weight of 421.54 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108636288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).