3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one

C24H25BrN2O5 — CID 108660810

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (PubChem CID 108660810) has the molecular formula C24H25BrN2O5 and a molecular weight of 501.38 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
• PubChem CID: 108660810
• Molecular Formula: C24H25BrN2O5
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.09
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
• SMILES: CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(C)o1
• InChI: InChI=1S/C24H25BrN2O5/c1-4-26(5-2)10-11-27-21(18-8-6-14(3)31-18)20(23(29)24(27)30)22(28)19-13-15-12-16(25)7-9-17(15)32-19/h6-9,12-13,21,29H,4-5,10-11H2,1-3H3
• InChIKey: JYSOBBMBYLTKDT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 87.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (CID 108660810) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(C)o1.

What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?

The InChIKey is JYSOBBMBYLTKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O5/c1-4-26(5-2)10-11-27-21(18-8-6-14(3)31-18)20(23(29)24(27)30)22(28)19-13-15-12-16(25)7-9-17(15)32-19/h6-9,12-13,21,29H,4-5,10-11H2,1-3H3.

What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?

3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one has a molecular weight of 501.38 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108660810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).