3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

C30H28N2O6 — CID 3272035

About 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 3272035) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 3272035
• Molecular Formula: C30H28N2O6
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccncc2)cc1OC
• InChI: InChI=1S/C30H28N2O6/c1-3-4-15-37-23-10-9-21(17-24(23)36-2)27-26(28(33)25-16-20-7-5-6-8-22(20)38-25)29(34)30(35)32(27)18-19-11-13-31-14-12-19/h5-14,16-17,27,34H,3-4,15,18H2,1-2H3
• InChIKey: UJLRIBAHQYJQNU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.79
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 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 3272035) is 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccncc2)cc1OC.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

The InChIKey is UJLRIBAHQYJQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-3-4-15-37-23-10-9-21(17-24(23)36-2)27-26(28(33)25-16-20-7-5-6-8-22(20)38-25)29(34)30(35)32(27)18-19-11-13-31-14-12-19/h5-14,16-17,27,34H,3-4,15,18H2,1-2H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 512.56 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3272035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).