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

C28H36N2O3 — CID 108711400

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

2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108711400) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
• PubChem CID: 108711400
• Molecular Formula: C28H36N2O3
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.27
• IUPAC Name: 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
• SMILES: CCN(CC)c1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2Cc2cc(C)ccc2C)cc1
• InChI: InChI=1S/C28H36N2O3/c1-7-29(8-2)23-13-11-21(12-14-23)26-25(24(31)15-18(3)4)27(32)28(33)30(26)17-22-16-19(5)9-10-20(22)6/h9-14,16,18,26,32H,7-8,15,17H2,1-6H3
• InChIKey: QWHSEBRZVRHUTB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108711400) is 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CCN(CC)c1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2Cc2cc(C)ccc2C)cc1.

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

The InChIKey is QWHSEBRZVRHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-7-29(8-2)23-13-11-21(12-14-23)26-25(24(31)15-18(3)4)27(32)28(33)30(26)17-22-16-19(5)9-10-20(22)6/h9-14,16,18,26,32H,7-8,15,17H2,1-6H3.

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

2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 448.61 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108711400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).