3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one

C23H19BrFNO5 — CID 108645657

About 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one (PubChem CID 108645657) has the molecular formula C23H19BrFNO5 and a molecular weight of 488.31 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
• PubChem CID: 108645657
• Molecular Formula: C23H19BrFNO5
• Molecular Weight: 488.31 g/mol
• Exact Mass: 487.04
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
• SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccccc1F
• InChI: InChI=1S/C23H19BrFNO5/c1-30-10-4-9-26-20(15-5-2-3-6-16(15)25)19(22(28)23(26)29)21(27)18-12-13-11-14(24)7-8-17(13)31-18/h2-3,5-8,11-12,20,28H,4,9-10H2,1H3
• InChIKey: LEMVIGXMRMZUTD-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.31
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one (CID 108645657) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccccc1F.

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

The InChIKey is LEMVIGXMRMZUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFNO5/c1-30-10-4-9-26-20(15-5-2-3-6-16(15)25)19(22(28)23(26)29)21(27)18-12-13-11-14(24)7-8-17(13)31-18/h2-3,5-8,11-12,20,28H,4,9-10H2,1H3.

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

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one has a molecular weight of 488.31 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108645657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).