1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one

C26H32N2O3 — CID 108669944

About 1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one

1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one (PubChem CID 108669944) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108669944
• Molecular Formula: C26H32N2O3
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.24
• IUPAC Name: 1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
• SMILES: CCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C26H32N2O3/c1-6-27(7-2)20-11-13-21(14-12-20)28-24(19-10-8-9-18(5)16-19)23(25(30)26(28)31)22(29)15-17(3)4/h8-14,16-17,24,30H,6-7,15H2,1-5H3
• InChIKey: MRVDBEUQNCZXCL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	5.36
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-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one (CID 108669944) is 1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one is CCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccc(C)c2)cc1.

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

The InChIKey is MRVDBEUQNCZXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-6-27(7-2)20-11-13-21(14-12-20)28-24(19-10-8-9-18(5)16-19)23(25(30)26(28)31)22(29)15-17(3)4/h8-14,16-17,24,30H,6-7,15H2,1-5H3.

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

1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 420.55 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108669944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).