3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

C24H22ClFN2O5 — CID 108643280

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108643280) has the molecular formula C24H22ClFN2O5 and a molecular weight of 472.90 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 108643280
• Molecular Formula: C24H22ClFN2O5
• Molecular Weight: 472.90 g/mol
• Exact Mass: 472.12
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(F)cc3)oc12
• InChI: InChI=1S/C24H22ClFN2O5/c1-27(2)8-9-28-20(13-4-6-16(26)7-5-13)19(22(30)24(28)31)21(29)17-11-14-10-15(25)12-18(32-3)23(14)33-17/h4-7,10-12,20,30H,8-9H2,1-3H3
• InChIKey: XYVAMMPGVOPOJR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.90
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108643280) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(F)cc3)oc12.

What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is XYVAMMPGVOPOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O5/c1-27(2)8-9-28-20(13-4-6-16(26)7-5-13)19(22(30)24(28)31)21(29)17-11-14-10-15(25)12-18(32-3)23(14)33-17/h4-7,10-12,20,30H,8-9H2,1-3H3.

What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 472.90 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108643280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).