3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate

C28H24N2O4 — CID 3995837

About 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate

3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate (PubChem CID 3995837) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate
• PubChem CID: 3995837
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate
• SMILES: CC(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2Cc2ccc[nH+]c2)cc1
• InChI: InChI=1S/C28H24N2O4/c1-17(2)19-9-11-20(12-10-19)25-24(26(31)23-14-21-7-3-4-8-22(21)34-23)27(32)28(33)30(25)16-18-6-5-13-29-15-18/h3-15,17,25,32H,16H2,1-2H3
• InChIKey: XANXGKUNQJYTAO-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 87.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate (CID 3995837) is 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate is CC(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2Cc2ccc[nH+]c2)cc1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate?

The InChIKey is XANXGKUNQJYTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-17(2)19-9-11-20(12-10-19)25-24(26(31)23-14-21-7-3-4-8-22(21)34-23)27(32)28(33)30(25)16-18-6-5-13-29-15-18/h3-15,17,25,32H,16H2,1-2H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate?

3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate has a molecular weight of 452.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-5-oxo-2-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 3995837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).