2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate

C31H38N2O5 — CID 4537857

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

2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 4537857) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
• PubChem CID: 4537857
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
• SMILES: CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H38N2O5/c1-7-32(8-2)17-10-18-33-26(20-13-15-22(16-14-20)31(3,4)5)25(28(35)30(33)36)27(34)24-19-21-11-9-12-23(37-6)29(21)38-24/h9,11-16,19,26,35H,7-8,10,17-18H2,1-6H3
• InChIKey: RFKDNCWKKKWHEM-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 87.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate (CID 4537857) is 2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate.

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

The canonical SMILES for 2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate is CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is RFKDNCWKKKWHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-7-32(8-2)17-10-18-33-26(20-13-15-22(16-14-20)31(3,4)5)25(28(35)30(33)36)27(34)24-19-21-11-9-12-23(37-6)29(21)38-24/h9,11-16,19,26,35H,7-8,10,17-18H2,1-6H3.

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

2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 518.65 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 4537857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).