3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C27H28BrNO4 — CID 108644090

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108644090) has the molecular formula C27H28BrNO4 and a molecular weight of 510.43 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108644090
• Molecular Formula: C27H28BrNO4
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.12
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• SMILES: CCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H28BrNO4/c1-4-5-6-13-29-24(18-9-7-17(8-10-18)16(2)3)23(26(31)27(29)32)25(30)22-15-19-14-20(28)11-12-21(19)33-22/h7-12,14-16,24,31H,4-6,13H2,1-3H3
• InChIKey: FSESEBJLWHISOQ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	7.09
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 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108644090) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(C(C)C)cc1.

What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?

The InChIKey is FSESEBJLWHISOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrNO4/c1-4-5-6-13-29-24(18-9-7-17(8-10-18)16(2)3)23(26(31)27(29)32)25(30)22-15-19-14-20(28)11-12-21(19)33-22/h7-12,14-16,24,31H,4-6,13H2,1-3H3.

What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 510.43 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108644090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).