[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C24H26FNO4 — CID 40766303

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 40766303) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 40766303
• Molecular Formula: C24H26FNO4
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.18
• IUPAC Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
• SMILES: Cc1c(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)oc2c(F)cccc12
• InChI: InChI=1S/C24H26FNO4/c1-13(2)16-8-6-9-17(14(3)4)21(16)26-20(27)12-29-24(28)22-15(5)18-10-7-11-19(25)23(18)30-22/h6-11,13-14H,12H2,1-5H3,(H,26,27)
• InChIKey: ZFFFCBNZULTEKA-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 40766303) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2c(C(C)C)cccc2C(C)C)oc2c(F)cccc12.

What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is ZFFFCBNZULTEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-13(2)16-8-6-9-17(14(3)4)21(16)26-20(27)12-29-24(28)22-15(5)18-10-7-11-19(25)23(18)30-22/h6-11,13-14H,12H2,1-5H3,(H,26,27).

What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 40766303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).