4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole

C23H27FO3 — CID 167182473

About 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole

4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole (PubChem CID 167182473) has the molecular formula C23H27FO3 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole.

Molecular Properties

• Compound Name: 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole
• PubChem CID: 167182473
• Molecular Formula: C23H27FO3
• Molecular Weight: 370.46 g/mol
• Exact Mass: 370.19
• IUPAC Name: 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole
• SMILES: CC(C)(C)c1cc(CC(C)(C)c2cc(F)cc3c2OCC3)cc2c1OCO2
• InChI: InChI=1S/C23H27FO3/c1-22(2,3)17-8-14(9-19-21(17)27-13-26-19)12-23(4,5)18-11-16(24)10-15-6-7-25-20(15)18/h8-11H,6-7,12-13H2,1-5H3
• InChIKey: FUXQPYPRDLHWIH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole?

The IUPAC name of 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole (CID 167182473) is 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole.

What is the SMILES notation for 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole?

The canonical SMILES for 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole is CC(C)(C)c1cc(CC(C)(C)c2cc(F)cc3c2OCC3)cc2c1OCO2.

What is the InChIKey of 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole?

The InChIKey is FUXQPYPRDLHWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO3/c1-22(2,3)17-8-14(9-19-21(17)27-13-26-19)12-23(4,5)18-11-16(24)10-15-6-7-25-20(15)18/h8-11H,6-7,12-13H2,1-5H3.

What are the key properties of 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole?

4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole has a molecular weight of 370.46 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole is sourced from PubChem (CID 167182473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).