1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C25H30N2O3 — CID 108679665

About 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108679665) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108679665
• Molecular Formula: C25H30N2O3
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.23
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• SMILES: CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(N(C)C)cc2)C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H30N2O3/c1-15(2)17-7-9-18(10-8-17)22-21(23(28)16(3)4)24(29)25(30)27(22)20-13-11-19(12-14-20)26(5)6/h7-16,22,29H,1-6H3
• InChIKey: OHFCSUQLQBVDGZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108679665) is 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(N(C)C)cc2)C1c1ccc(C(C)C)cc1.

What is the InChIKey of 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?

The InChIKey is OHFCSUQLQBVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-15(2)17-7-9-18(10-8-17)22-21(23(28)16(3)4)24(29)25(30)27(22)20-13-11-19(12-14-20)26(5)6/h7-16,22,29H,1-6H3.

What are the key properties of 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?

1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 406.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108679665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).