[3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate

C25H22BrNO7 — CID 108611276

About [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate

[3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (PubChem CID 108611276) has the molecular formula C25H22BrNO7 and a molecular weight of 528.36 g/mol. Its IUPAC name is [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
• PubChem CID: 108611276
• Molecular Formula: C25H22BrNO7
• Molecular Weight: 528.36 g/mol
• Exact Mass: 527.06
• IUPAC Name: [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
• SMILES: COCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccc(OC(C)=O)c1
• InChI: InChI=1S/C25H22BrNO7/c1-14(28)33-18-6-3-5-15(12-18)22-21(24(30)25(31)27(22)9-4-10-32-2)23(29)20-13-16-11-17(26)7-8-19(16)34-20/h3,5-8,11-13,22,30H,4,9-10H2,1-2H3
• InChIKey: XSLOYMXARIPTED-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.36
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?

The IUPAC name of [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (CID 108611276) is [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.

What is the SMILES notation for [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?

The canonical SMILES for [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is COCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1cccc(OC(C)=O)c1.

What is the InChIKey of [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?

The InChIKey is XSLOYMXARIPTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO7/c1-14(28)33-18-6-3-5-15(12-18)22-21(24(30)25(31)27(22)9-4-10-32-2)23(29)20-13-16-11-17(26)7-8-19(16)34-20/h3,5-8,11-13,22,30H,4,9-10H2,1-2H3.

What are the key properties of [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate?

[3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate has a molecular weight of 528.36 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is sourced from PubChem (CID 108611276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).