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

C29H22BrNO6 — CID 108687670

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

[4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (PubChem CID 108687670) has the molecular formula C29H22BrNO6 and a molecular weight of 560.40 g/mol. Its IUPAC name is [4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
• PubChem CID: 108687670
• Molecular Formula: C29H22BrNO6
• Molecular Weight: 560.40 g/mol
• Exact Mass: 559.06
• IUPAC Name: [4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
• SMILES: CCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(OC(C)=O)cc2)cc1
• InChI: InChI=1S/C29H22BrNO6/c1-3-17-4-9-21(10-5-17)31-26(18-6-11-22(12-7-18)36-16(2)32)25(28(34)29(31)35)27(33)24-15-19-14-20(30)8-13-23(19)37-24/h4-15,26,34H,3H2,1-2H3
• InChIKey: XMQWNQGDQUKUHZ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.40
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (CID 108687670) is [4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.

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

The canonical SMILES for [4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is CCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(OC(C)=O)cc2)cc1.

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

The InChIKey is XMQWNQGDQUKUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrNO6/c1-3-17-4-9-21(10-5-17)31-26(18-6-11-22(12-7-18)36-16(2)32)25(28(34)29(31)35)27(33)24-15-19-14-20(30)8-13-23(19)37-24/h4-15,26,34H,3H2,1-2H3.

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

[4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate has a molecular weight of 560.40 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is sourced from PubChem (CID 108687670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).