1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate

C26H28N2O6 — CID 4561608

About 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate

1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 4561608) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

• Compound Name: 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate
• PubChem CID: 4561608
• Molecular Formula: C26H28N2O6
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.19
• IUPAC Name: 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate
• SMILES: COc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2CCC[NH+](C)C)cc1
• InChI: InChI=1S/C26H28N2O6/c1-27(2)13-6-14-28-22(16-9-11-18(32-3)12-10-16)21(24(30)26(28)31)23(29)20-15-17-7-5-8-19(33-4)25(17)34-20/h5,7-12,15,22,30H,6,13-14H2,1-4H3
• InChIKey: GTBOSYIGLQPPQR-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 96.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate?

The IUPAC name of 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate (CID 4561608) is 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate.

What is the SMILES notation for 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate?

The canonical SMILES for 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate is COc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2CCC[NH+](C)C)cc1.

What is the InChIKey of 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate?

The InChIKey is GTBOSYIGLQPPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-27(2)13-6-14-28-22(16-9-11-18(32-3)12-10-16)21(24(30)26(28)31)23(29)20-15-17-7-5-8-19(33-4)25(17)34-20/h5,7-12,15,22,30H,6,13-14H2,1-4H3.

What are the key properties of 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate?

1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 464.52 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 4561608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).