3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one

C32H30ClNO6 — CID 108714580

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one (PubChem CID 108714580) has the molecular formula C32H30ClNO6 and a molecular weight of 560.05 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one
• PubChem CID: 108714580
• Molecular Formula: C32H30ClNO6
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.18
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one
• SMILES: COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccc(OCC(C)C)cc4)C3c3cccc(C)c3)oc12
• InChI: InChI=1S/C32H30ClNO6/c1-18(2)17-39-24-10-8-20(9-11-24)16-34-28(21-7-5-6-19(3)12-21)27(30(36)32(34)37)29(35)25-14-22-13-23(33)15-26(38-4)31(22)40-25/h5-15,18,28,36H,16-17H2,1-4H3
• InChIKey: JZFHQQWSDIHTAR-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one (CID 108714580) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccc(OCC(C)C)cc4)C3c3cccc(C)c3)oc12.

What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one?

The InChIKey is JZFHQQWSDIHTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO6/c1-18(2)17-39-24-10-8-20(9-11-24)16-34-28(21-7-5-6-19(3)12-21)27(30(36)32(34)37)29(35)25-14-22-13-23(33)15-26(38-4)31(22)40-25/h5-15,18,28,36H,16-17H2,1-4H3.

What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one?

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one has a molecular weight of 560.05 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108714580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).