5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole

C23H28O3 — CID 170226214

IUPAC5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole
SMILESCC(C)(C)c1ccc2c(c1)CC(CC(C)(C)c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C23H28O3/c1-22(2,3)16-6-8-19-15(10-16)11-18(26-19)13-23(4,5)17-7-9-20-21(12-17)25-14-24-20/h6-10,12,18H,11,13-14H2,1-5H3
InChIKeyCFDVTBOIMRFGNA-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.38
Rot. Bonds3

About 5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole

5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole (PubChem CID 170226214) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole
PubChem CID170226214
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole
SMILESCC(C)(C)c1ccc2c(c1)CC(CC(C)(C)c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C23H28O3/c1-22(2,3)16-6-8-19-15(10-16)11-18(26-19)13-23(4,5)17-7-9-20-21(12-17)25-14-24-20/h6-10,12,18H,11,13-14H2,1-5H3
InChIKeyCFDVTBOIMRFGNA-UHFFFAOYSA-N
XLogP5.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole?
The IUPAC name of 5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole (CID 170226214) is 5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole is CC(C)(C)c1ccc2c(c1)CC(CC(C)(C)c1ccc3c(c1)OCO3)O2.
What is the InChIKey of 5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole?
The InChIKey is CFDVTBOIMRFGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-22(2,3)16-6-8-19-15(10-16)11-18(26-19)13-23(4,5)17-7-9-20-21(12-17)25-14-24-20/h6-10,12,18H,11,13-14H2,1-5H3.
What are the key properties of 5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole?
5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole has a molecular weight of 352.47 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole is sourced from PubChem (CID 170226214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).