1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one

C26H32N2O4 — CID 108697226

About 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one

1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108697226) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108697226
• Molecular Formula: C26H32N2O4
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.24
• IUPAC Name: 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H32N2O4/c1-7-27(8-2)18-11-13-19(14-12-18)28-22(17-9-15-20(32-6)16-10-17)21(23(29)25(28)31)24(30)26(3,4)5/h9-16,22,29H,7-8H2,1-6H3
• InChIKey: CLBIJEOQBUGQTB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one (CID 108697226) is 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is CCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is CLBIJEOQBUGQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-7-27(8-2)18-11-13-19(14-12-18)28-22(17-9-15-20(32-6)16-10-17)21(23(29)25(28)31)24(30)26(3,4)5/h9-16,22,29H,7-8H2,1-6H3.

What are the key properties of 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one?

1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 436.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108697226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).