5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one

C28H36FNO4 — CID 69250939

About 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one

5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one (PubChem CID 69250939) has the molecular formula C28H36FNO4 and a molecular weight of 469.60 g/mol. Its IUPAC name is 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one
• PubChem CID: 69250939
• Molecular Formula: C28H36FNO4
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.26
• IUPAC Name: 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one
• SMILES: COc1ccc(F)cc1C(C)(CNc1ccc2c(c1)COC2=O)CC(C)(O)CC1CCCCC1
• InChI: InChI=1S/C28H36FNO4/c1-27(24-14-21(29)9-12-25(24)33-3,17-28(2,32)15-19-7-5-4-6-8-19)18-30-22-10-11-23-20(13-22)16-34-26(23)31/h9-14,19,30,32H,4-8,15-18H2,1-3H3
• InChIKey: HWJHUZDATBUOKP-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one?

The IUPAC name of 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one (CID 69250939) is 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one.

What is the SMILES notation for 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one?

The canonical SMILES for 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one is COc1ccc(F)cc1C(C)(CNc1ccc2c(c1)COC2=O)CC(C)(O)CC1CCCCC1.

What is the InChIKey of 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one?

The InChIKey is HWJHUZDATBUOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO4/c1-27(24-14-21(29)9-12-25(24)33-3,17-28(2,32)15-19-7-5-4-6-8-19)18-30-22-10-11-23-20(13-22)16-34-26(23)31/h9-14,19,30,32H,4-8,15-18H2,1-3H3.

What are the key properties of 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one?

5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one has a molecular weight of 469.60 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69250939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).