4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one

C30H28N2O6 — CID 108686021

About 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108686021) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108686021
• Molecular Formula: C30H28N2O6
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(N5CCCCC5)cc4)C3c3ccc(C)o3)oc12
• InChI: InChI=1S/C30H28N2O6/c1-18-9-14-22(37-18)26-25(27(33)24-17-19-7-6-8-23(36-2)29(19)38-24)28(34)30(35)32(26)21-12-10-20(11-13-21)31-15-4-3-5-16-31/h6-14,17,26,34H,3-5,15-16H2,1-2H3
• InChIKey: ADCHJMZEIZJUQB-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one (CID 108686021) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(N5CCCCC5)cc4)C3c3ccc(C)o3)oc12.

What is the InChIKey of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one?

The InChIKey is ADCHJMZEIZJUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-18-9-14-22(37-18)26-25(27(33)24-17-19-7-6-8-23(36-2)29(19)38-24)28(34)30(35)32(26)21-12-10-20(11-13-21)31-15-4-3-5-16-31/h6-14,17,26,34H,3-5,15-16H2,1-2H3.

What are the key properties of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one?

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 512.56 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108686021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).