2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one

C26H27N2O4+ — CID 4747533

About 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 4747533) has the molecular formula C26H27N2O4+ and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 4747533
• Molecular Formula: C26H27N2O4+
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.20
• IUPAC Name: 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(C(C)(C)C)cc2)o1
• InChI: InChI=1S/C26H26N2O4/c1-16-7-12-20(32-16)23(29)21-22(18-8-10-19(11-9-18)26(2,3)4)28(25(31)24(21)30)15-17-6-5-13-27-14-17/h5-14,22,30H,15H2,1-4H3/p+1
• InChIKey: GQNKIKRBGGKUKO-UHFFFAOYSA-O
• XLogP: 4.48
• TPSA: 84.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one (CID 4747533) is 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(C(C)(C)C)cc2)o1.

What is the InChIKey of 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one?

The InChIKey is GQNKIKRBGGKUKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2O4/c1-16-7-12-20(32-16)23(29)21-22(18-8-10-19(11-9-18)26(2,3)4)28(25(31)24(21)30)15-17-6-5-13-27-14-17/h5-14,22,30H,15H2,1-4H3/p+1.

What are the key properties of 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one?

2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 431.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4747533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).