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

C28H20ClF3N2O4 — CID 108706343

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

3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 108706343) has the molecular formula C28H20ClF3N2O4 and a molecular weight of 540.93 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
• PubChem CID: 108706343
• Molecular Formula: C28H20ClF3N2O4
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.11
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
• SMILES: CN(C)c1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H20ClF3N2O4/c1-33(2)19-9-6-15(7-10-19)24-23(25(35)22-13-16-12-18(29)8-11-21(16)38-22)26(36)27(37)34(24)20-5-3-4-17(14-20)28(30,31)32/h3-14,24,36H,1-2H3
• InChIKey: ZWZGINGLHJLFDN-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 108706343) is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is CN(C)c1ccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is ZWZGINGLHJLFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N2O4/c1-33(2)19-9-6-15(7-10-19)24-23(25(35)22-13-16-12-18(29)8-11-21(16)38-22)26(36)27(37)34(24)20-5-3-4-17(14-20)28(30,31)32/h3-14,24,36H,1-2H3.

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

3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 540.93 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108706343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).