3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one

C29H30N3O4+ — CID 3973273

About 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one (PubChem CID 3973273) has the molecular formula C29H30N3O4+ and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
• PubChem CID: 3973273
• Molecular Formula: C29H30N3O4+
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.22
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
• SMILES: CC(C)(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
• InChI: InChI=1S/C29H29N3O4/c1-29(2,3)21-11-9-19(10-12-21)25-24(26(33)23-17-20-7-4-5-8-22(20)36-23)27(34)28(35)32(25)15-6-14-31-16-13-30-18-31/h4-5,7-13,16-18,25H,6,14-15H2,1-3H3,(H,33,34)/p+1
• InChIKey: ATXHYUPVBCJSTL-UHFFFAOYSA-O
• XLogP: 5.01
• TPSA: 90.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one (CID 3973273) is 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one is CC(C)(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)cc1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?

The InChIKey is ATXHYUPVBCJSTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N3O4/c1-29(2,3)21-11-9-19(10-12-21)25-24(26(33)23-17-20-7-4-5-8-22(20)36-23)27(34)28(35)32(25)15-6-14-31-16-13-30-18-31/h4-5,7-13,16-18,25H,6,14-15H2,1-3H3,(H,33,34)/p+1.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one has a molecular weight of 484.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one is sourced from PubChem (CID 3973273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).