4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile

C25H20N2O5 — CID 108671162

About 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile

4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108671162) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile
• PubChem CID: 108671162
• Molecular Formula: C25H20N2O5
• Molecular Weight: 428.44 g/mol
• Exact Mass: 428.14
• IUPAC Name: 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile
• SMILES: CC(C)Oc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C25H20N2O5/c1-15(2)32-19-11-7-17(8-12-19)22-21(23(28)20-4-3-13-31-20)24(29)25(30)27(22)18-9-5-16(14-26)6-10-18/h3-13,15,22,29H,1-2H3
• InChIKey: RLNJGWKURWRIDA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.44
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile?

The IUPAC name of 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile (CID 108671162) is 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile.

What is the SMILES notation for 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile?

The canonical SMILES for 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile is CC(C)Oc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile?

The InChIKey is RLNJGWKURWRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-15(2)32-19-11-7-17(8-12-19)22-21(23(28)20-4-3-13-31-20)24(29)25(30)27(22)18-9-5-16(14-26)6-10-18/h3-13,15,22,29H,1-2H3.

What are the key properties of 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile?

4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 428.44 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108671162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).