4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one

C27H31N3O5 — CID 3424438

About 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3424438) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 3424438
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1
• InChI: InChI=1S/C27H31N3O5/c1-3-4-5-16-34-21-9-6-8-20(17-21)24-23(25(31)22-11-10-19(2)35-22)26(32)27(33)30(24)14-7-13-29-15-12-28-18-29/h6,8-12,15,17-18,24,32H,3-5,7,13-14,16H2,1-2H3
• InChIKey: SJMOZPUXOJZQBE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 97.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one (CID 3424438) is 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one is CCCCCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1.

What is the InChIKey of 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is SJMOZPUXOJZQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-3-4-5-16-34-21-9-6-8-20(17-21)24-23(25(31)22-11-10-19(2)35-22)26(32)27(33)30(24)14-7-13-29-15-12-28-18-29/h6,8-12,15,17-18,24,32H,3-5,7,13-14,16H2,1-2H3.

What are the key properties of 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one?

4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 477.56 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3424438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).