1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C31H29NO6 — CID 4861974

About 1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4861974) has the molecular formula C31H29NO6 and a molecular weight of 511.57 g/mol. Its IUPAC name is 1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4861974
• Molecular Formula: C31H29NO6
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.20
• IUPAC Name: 1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2)c1
• InChI: InChI=1S/C31H29NO6/c1-3-4-16-37-23-14-8-12-21(17-23)27-26(29(34)31(35)32(27)19-20-10-6-5-7-11-20)28(33)25-18-22-13-9-15-24(36-2)30(22)38-25/h5-15,17-18,27,34H,3-4,16,19H2,1-2H3
• InChIKey: MZGIDSRPJZPDPJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4861974) is 1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2)c1.

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

The InChIKey is MZGIDSRPJZPDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO6/c1-3-4-16-37-23-14-8-12-21(17-23)27-26(29(34)31(35)32(27)19-20-10-6-5-7-11-20)28(33)25-18-22-13-9-15-24(36-2)30(22)38-25/h5-15,17-18,27,34H,3-4,16,19H2,1-2H3.

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

1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 511.57 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4861974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).