3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one

C27H26ClNO6 — CID 108614562

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108614562) has the molecular formula C27H26ClNO6 and a molecular weight of 495.96 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108614562
• Molecular Formula: C27H26ClNO6
• Molecular Weight: 495.96 g/mol
• Exact Mass: 495.14
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1ccccc1C1C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)=C(O)C(=O)N1C1CCCCC1
• InChI: InChI=1S/C27H26ClNO6/c1-33-19-11-7-6-10-18(19)23-22(25(31)27(32)29(23)17-8-4-3-5-9-17)24(30)20-13-15-12-16(28)14-21(34-2)26(15)35-20/h6-7,10-14,17,23,31H,3-5,8-9H2,1-2H3
• InChIKey: YLTOWIBEAPELMZ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.96
LogP ≤ 5	6.01
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)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one (CID 108614562) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one is COc1ccccc1C1C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)=C(O)C(=O)N1C1CCCCC1.

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

The InChIKey is YLTOWIBEAPELMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO6/c1-33-19-11-7-6-10-18(19)23-22(25(31)27(32)29(23)17-8-4-3-5-9-17)24(30)20-13-15-12-16(28)14-21(34-2)26(15)35-20/h6-7,10-14,17,23,31H,3-5,8-9H2,1-2H3.

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 495.96 g/mol, XLogP of 6.01, 6 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)-1-cyclohexyl-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108614562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).