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

C27H28N2O4 — CID 108581630

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

3-(1-benzofuran-2-carbonyl)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108581630) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 108581630
• Molecular Formula: C27H28N2O4
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.20
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
• SMILES: CN(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2C2CCCCC2)cc1
• InChI: InChI=1S/C27H28N2O4/c1-28(2)19-14-12-17(13-15-19)24-23(25(30)22-16-18-8-6-7-11-21(18)33-22)26(31)27(32)29(24)20-9-4-3-5-10-20/h6-8,11-16,20,24,31H,3-5,9-10H2,1-2H3
• InChIKey: XYMFMKQQICORFE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	5.41
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'}

Frequently Asked Questions

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

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one (CID 108581630) is 3-(1-benzofuran-2-carbonyl)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one is CN(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2C2CCCCC2)cc1.

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

The InChIKey is XYMFMKQQICORFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-28(2)19-14-12-17(13-15-19)24-23(25(30)22-16-18-8-6-7-11-21(18)33-22)26(31)27(32)29(24)20-9-4-3-5-10-20/h6-8,11-16,20,24,31H,3-5,9-10H2,1-2H3.

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

3-(1-benzofuran-2-carbonyl)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 444.53 g/mol, XLogP of 5.41, 5 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)-1-cyclohexyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108581630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).