2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one

C32H28N2O6S — CID 4864662

About 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one

2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 4864662) has the molecular formula C32H28N2O6S and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
• PubChem CID: 4864662
• Molecular Formula: C32H28N2O6S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.17
• IUPAC Name: 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
• SMILES: CCCCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1
• InChI: InChI=1S/C32H28N2O6S/c1-4-5-14-39-21-10-6-8-19(16-21)27-26(28(35)24-17-20-9-7-11-23(38-3)30(20)40-24)29(36)31(37)34(27)32-33-22-13-12-18(2)15-25(22)41-32/h6-13,15-17,27,36H,4-5,14H2,1-3H3
• InChIKey: VOJBGPLBWXAVQQ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one (CID 4864662) is 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is CCCCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1.

What is the InChIKey of 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?

The InChIKey is VOJBGPLBWXAVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6S/c1-4-5-14-39-21-10-6-8-19(16-21)27-26(28(35)24-17-20-9-7-11-23(38-3)30(20)40-24)29(36)31(37)34(27)32-33-22-13-12-18(2)15-25(22)41-32/h6-13,15-17,27,36H,4-5,14H2,1-3H3.

What are the key properties of 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?

2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 568.65 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).