2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C29H31N3O4 — CID 4697474

About 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697474) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4697474
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1
• InChI: InChI=1S/C29H31N3O4/c1-2-3-20-36-24-13-11-23(12-14-24)27-26(25(33)15-10-22-8-5-4-6-9-22)28(34)29(35)32(27)18-7-17-31-19-16-30-21-31/h4-6,8-16,19,21,27,34H,2-3,7,17-18,20H2,1H3
• InChIKey: LEORGGFXVNOEKS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697474) is 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1.

What is the InChIKey of 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The InChIKey is LEORGGFXVNOEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-2-3-20-36-24-13-11-23(12-14-24)27-26(25(33)15-10-22-8-5-4-6-9-22)28(34)29(35)32(27)18-7-17-31-19-16-30-21-31/h4-6,8-16,19,21,27,34H,2-3,7,17-18,20H2,1H3.

What are the key properties of 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 485.58 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).