2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C27H34N2O3 — CID 108717260

About 2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108717260) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
• PubChem CID: 108717260
• Molecular Formula: C27H34N2O3
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.26
• IUPAC Name: 2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
• SMILES: CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(N(C)C)cc2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H34N2O3/c1-17(2)16-22(30)23-24(18-8-10-19(11-9-18)27(3,4)5)29(26(32)25(23)31)21-14-12-20(13-15-21)28(6)7/h8-15,17,24,31H,16H2,1-7H3
• InChIKey: PXAPFCFKXRMIBL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.57
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 2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108717260) is 2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

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

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

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

The InChIKey is PXAPFCFKXRMIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-17(2)16-22(30)23-24(18-8-10-19(11-9-18)27(3,4)5)29(26(32)25(23)31)21-14-12-20(13-15-21)28(6)7/h8-15,17,24,31H,16H2,1-7H3.

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

2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 434.58 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108717260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).