3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one

C28H23BrN2O4 — CID 108589226

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one (PubChem CID 108589226) has the molecular formula C28H23BrN2O4 and a molecular weight of 531.41 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
• PubChem CID: 108589226
• Molecular Formula: C28H23BrN2O4
• Molecular Weight: 531.41 g/mol
• Exact Mass: 530.08
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
• SMILES: CC(C)(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccn2)cc1
• InChI: InChI=1S/C28H23BrN2O4/c1-28(2,3)17-7-10-19(11-8-17)31-24(20-6-4-5-13-30-20)23(26(33)27(31)34)25(32)22-15-16-14-18(29)9-12-21(16)35-22/h4-15,24,33H,1-3H3
• InChIKey: DSSZIBNKAFGVMX-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one (CID 108589226) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one is CC(C)(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccn2)cc1.

What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

The InChIKey is DSSZIBNKAFGVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O4/c1-28(2,3)17-7-10-19(11-8-17)31-24(20-6-4-5-13-30-20)23(26(33)27(31)34)25(32)22-15-16-14-18(29)9-12-21(16)35-22/h4-15,24,33H,1-3H3.

What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one has a molecular weight of 531.41 g/mol, XLogP of 6.67, 4 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)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108589226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).