4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole

C46H59FO7 — CID 159156326

IUPAC4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCC2.CC(C)(C)c1cccc2c1OCO2.CC1(F)Oc2cccc(C(C)(C)C)c2O1
InChIInChI=1S/C12H15FO2.C12H16O.2C11H14O2/c1-11(2,3)8-6-5-7-9-10(8)15-12(4,13)14-9;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h5-7H,1-4H3;4-6H,7-8H2,1-3H3;2*4-6H,7H2,1-3H3
InChIKeyKJXZFHIMJCXUHW-UHFFFAOYSA-N
MW742.97 g/mol
LogP11.74
Rot. Bonds

About 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole

4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole (PubChem CID 159156326) has the molecular formula C46H59FO7 and a molecular weight of 742.97 g/mol. Its IUPAC name is 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole
PubChem CID159156326
Molecular FormulaC46H59FO7
Molecular Weight742.97 g/mol
Exact Mass742.42
IUPAC Name4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCC2.CC(C)(C)c1cccc2c1OCO2.CC1(F)Oc2cccc(C(C)(C)C)c2O1
InChIInChI=1S/C12H15FO2.C12H16O.2C11H14O2/c1-11(2,3)8-6-5-7-9-10(8)15-12(4,13)14-9;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h5-7H,1-4H3;4-6H,7-8H2,1-3H3;2*4-6H,7H2,1-3H3
InChIKeyKJXZFHIMJCXUHW-UHFFFAOYSA-N
XLogP11.74
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.97
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzofuran;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;2H-chromene;bis(2,2-dimethylpropane)
CID 162050630
4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 157215467
4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane
CID 158682254
ethane;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 178084846
5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine
CID 156737877
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
1-(2,3-dihydro-1-benzofuran-7-yl)-1-(4-methylphenyl)ethanamine
CID 114743817
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
2-(1,3-benzodioxol-4-yl)-2-methylpropanal
CID 83685028
4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole
CID 83693436
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydrochromen-4-one
CID 158731981
7-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran
CID 173236217

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole?
The IUPAC name of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole (CID 159156326) is 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole.
What is the SMILES notation for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole?
The canonical SMILES for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole is CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCC2.CC(C)(C)c1cccc2c1OCO2.CC1(F)Oc2cccc(C(C)(C)C)c2O1.
What is the InChIKey of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole?
The InChIKey is KJXZFHIMJCXUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2.C12H16O.2C11H14O2/c1-11(2,3)8-6-5-7-9-10(8)15-12(4,13)14-9;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h5-7H,1-4H3;4-6H,7-8H2,1-3H3;2*4-6H,7H2,1-3H3.
What are the key properties of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole?
4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole has a molecular weight of 742.97 g/mol, XLogP of 11.74, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole is sourced from PubChem (CID 159156326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).