2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine

C24H39FO2 — CID 143159220

IUPAC2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)(C)C(F)CC(C)(C)C(C)(C)C1Oc2ccccc2OC1C(C)(C)C
InChIInChI=1S/C24H39FO2/c1-21(2,3)18(25)15-23(7,8)24(9,10)20-19(22(4,5)6)26-16-13-11-12-14-17(16)27-20/h11-14,18-20H,15H2,1-10H3
InChIKeyACEBTOVRXXMPTN-UHFFFAOYSA-N
MW378.57 g/mol
LogP7.07
Rot. Bonds4

About 2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine

2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 143159220) has the molecular formula C24H39FO2 and a molecular weight of 378.57 g/mol. Its IUPAC name is 2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine
PubChem CID143159220
Molecular FormulaC24H39FO2
Molecular Weight378.57 g/mol
Exact Mass378.29
IUPAC Name2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)(C)C(F)CC(C)(C)C(C)(C)C1Oc2ccccc2OC1C(C)(C)C
InChIInChI=1S/C24H39FO2/c1-21(2,3)18(25)15-23(7,8)24(9,10)20-19(22(4,5)6)26-16-13-11-12-14-17(16)27-20/h11-14,18-20H,15H2,1-10H3
InChIKeyACEBTOVRXXMPTN-UHFFFAOYSA-N
XLogP7.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.57
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine (CID 143159220) is 2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine is CC(C)(C)C(F)CC(C)(C)C(C)(C)C1Oc2ccccc2OC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ACEBTOVRXXMPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39FO2/c1-21(2,3)18(25)15-23(7,8)24(9,10)20-19(22(4,5)6)26-16-13-11-12-14-17(16)27-20/h11-14,18-20H,15H2,1-10H3.
What are the key properties of 2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine?
2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 378.57 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(5-fluoro-2,3,3,6,6-pentamethylheptan-2-yl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 143159220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).