4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one

C32H27N3O6 — CID 4864952

About 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4864952) has the molecular formula C32H27N3O6 and a molecular weight of 549.58 g/mol. Its IUPAC name is 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4864952
• Molecular Formula: C32H27N3O6
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.19
• IUPAC Name: 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3cccc(Oc4ccccc4)c3)oc12
• InChI: InChI=1S/C32H27N3O6/c1-39-25-13-6-9-22-19-26(41-31(22)25)29(36)27-28(21-8-5-12-24(18-21)40-23-10-3-2-4-11-23)35(32(38)30(27)37)16-7-15-34-17-14-33-20-34/h2-6,8-14,17-20,28,37H,7,15-16H2,1H3
• InChIKey: MYCZZYCDEMZIFA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 107.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (CID 4864952) is 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3cccc(Oc4ccccc4)c3)oc12.

What is the InChIKey of 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is MYCZZYCDEMZIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O6/c1-39-25-13-6-9-22-19-26(41-31(22)25)29(36)27-28(21-8-5-12-24(18-21)40-23-10-3-2-4-11-23)35(32(38)30(27)37)16-7-15-34-17-14-33-20-34/h2-6,8-14,17-20,28,37H,7,15-16H2,1H3.

What are the key properties of 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 549.58 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).