1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C27H30N2O6 — CID 4865796

About 1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4865796) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4865796
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1ccc(C2C(C(=O)c3cc4cc(C)ccc4o3)=C(O)C(=O)N2CCN(C)C)cc1OC
• InChI: InChI=1S/C27H30N2O6/c1-6-34-20-10-8-17(14-21(20)33-5)24-23(26(31)27(32)29(24)12-11-28(3)4)25(30)22-15-18-13-16(2)7-9-19(18)35-22/h7-10,13-15,24,31H,6,11-12H2,1-5H3
• InChIKey: YBLXKXNWSVOLAR-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 92.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4865796) is 1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3cc4cc(C)ccc4o3)=C(O)C(=O)N2CCN(C)C)cc1OC.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is YBLXKXNWSVOLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-6-34-20-10-8-17(14-21(20)33-5)24-23(26(31)27(32)29(24)12-11-28(3)4)25(30)22-15-18-13-16(2)7-9-19(18)35-22/h7-10,13-15,24,31H,6,11-12H2,1-5H3.

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

1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 478.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4865796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).