3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one

C26H28N2O4 — CID 108615949

About 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one (PubChem CID 108615949) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one
• PubChem CID: 108615949
• Molecular Formula: C26H28N2O4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.20
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one
• SMILES: CCCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C26H28N2O4/c1-4-5-8-15-28-23(17-11-13-19(14-12-17)27(2)3)22(25(30)26(28)31)24(29)21-16-18-9-6-7-10-20(18)32-21/h6-7,9-14,16,23,30H,4-5,8,15H2,1-3H3
• InChIKey: SYLFBIZCGZQQMN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one (CID 108615949) is 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one is CCCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(N(C)C)cc1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one?

The InChIKey is SYLFBIZCGZQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-4-5-8-15-28-23(17-11-13-19(14-12-17)27(2)3)22(25(30)26(28)31)24(29)21-16-18-9-6-7-10-20(18)32-21/h6-7,9-14,16,23,30H,4-5,8,15H2,1-3H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one has a molecular weight of 432.52 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-pentyl-2H-pyrrol-5-one is sourced from PubChem (CID 108615949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).