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

C32H31NO5 — CID 108683331

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

1-(4-butylphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108683331) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4-butylphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108683331
• Molecular Formula: C32H31NO5
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.22
• IUPAC Name: 1-(4-butylphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(CC)cc2)cc1
• InChI: InChI=1S/C32H31NO5/c1-4-6-8-21-13-17-24(18-14-21)33-28(22-15-11-20(5-2)12-16-22)27(30(35)32(33)36)29(34)26-19-23-9-7-10-25(37-3)31(23)38-26/h7,9-19,28,35H,4-6,8H2,1-3H3
• InChIKey: ZMDYYHZJMILAIV-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(4-butylphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108683331) is 1-(4-butylphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(4-butylphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCCCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(CC)cc2)cc1.

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

The InChIKey is ZMDYYHZJMILAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO5/c1-4-6-8-21-13-17-24(18-14-21)33-28(22-15-11-20(5-2)12-16-22)27(30(35)32(33)36)29(34)26-19-23-9-7-10-25(37-3)31(23)38-26/h7,9-19,28,35H,4-6,8H2,1-3H3.

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

1-(4-butylphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 509.60 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butylphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108683331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).