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

C30H36N2O4 — CID 3652924

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

3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate (PubChem CID 3652924) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate
• PubChem CID: 3652924
• Molecular Formula: C30H36N2O4
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.27
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate
• SMILES: CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H36N2O4/c1-6-31(7-2)17-10-18-32-26(20-13-15-22(16-14-20)30(3,4)5)25(28(34)29(32)35)27(33)24-19-21-11-8-9-12-23(21)36-24/h8-9,11-16,19,26,34H,6-7,10,17-18H2,1-5H3
• InChIKey: JEILDZSKOOBZFD-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 78.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate (CID 3652924) is 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate is CC[NH+](CC)CCCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is JEILDZSKOOBZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-6-31(7-2)17-10-18-32-26(20-13-15-22(16-14-20)30(3,4)5)25(28(34)29(32)35)27(33)24-19-21-11-8-9-12-23(21)36-24/h8-9,11-16,19,26,34H,6-7,10,17-18H2,1-5H3.

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

3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate has a molecular weight of 488.63 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 3652924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).