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

C24H23BrN2O4 — CID 108615907

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

3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one (PubChem CID 108615907) has the molecular formula C24H23BrN2O4 and a molecular weight of 483.36 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
• PubChem CID: 108615907
• Molecular Formula: C24H23BrN2O4
• Molecular Weight: 483.36 g/mol
• Exact Mass: 482.08
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
• SMILES: CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C24H23BrN2O4/c1-4-11-27-21(14-5-8-17(9-6-14)26(2)3)20(23(29)24(27)30)22(28)19-13-15-12-16(25)7-10-18(15)31-19/h5-10,12-13,21,29H,4,11H2,1-3H3
• InChIKey: HPBBLMJHTYJOMP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.36
LogP ≤ 5	5.25
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-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one (CID 108615907) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(N(C)C)cc1.

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

The InChIKey is HPBBLMJHTYJOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O4/c1-4-11-27-21(14-5-8-17(9-6-14)26(2)3)20(23(29)24(27)30)22(28)19-13-15-12-16(25)7-10-18(15)31-19/h5-10,12-13,21,29H,4,11H2,1-3H3.

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

3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one has a molecular weight of 483.36 g/mol, XLogP of 5.25, 6 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)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108615907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).