6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane

C27H39NO2 — CID 162112953

IUPAC6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane
SMILESC.C=C1CCc2ccc(C(C)(C)C)cc2N1.CC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19N.C12H16O2.CH4/c1-10-5-6-11-7-8-12(14(2,3)4)9-13(11)15-10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;/h7-9,15H,1,5-6H2,2-4H3;4-5,8H,6-7H2,1-3H3;1H4
InChIKeyZGJVWHGIAKHBQP-UHFFFAOYSA-N
MW409.61 g/mol
LogP7.25
Rot. Bonds

About 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane

6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane (PubChem CID 162112953) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane.

Molecular Properties

Compound Name6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane
PubChem CID162112953
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane
SMILESC.C=C1CCc2ccc(C(C)(C)C)cc2N1.CC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19N.C12H16O2.CH4/c1-10-5-6-11-7-8-12(14(2,3)4)9-13(11)15-10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;/h7-9,15H,1,5-6H2,2-4H3;4-5,8H,6-7H2,1-3H3;1H4
InChIKeyZGJVWHGIAKHBQP-UHFFFAOYSA-N
XLogP7.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane?
The IUPAC name of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane (CID 162112953) is 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane.
What is the SMILES notation for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane?
The canonical SMILES for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane is C.C=C1CCc2ccc(C(C)(C)C)cc2N1.CC(C)(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane?
The InChIKey is ZGJVWHGIAKHBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.C12H16O2.CH4/c1-10-5-6-11-7-8-12(14(2,3)4)9-13(11)15-10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;/h7-9,15H,1,5-6H2,2-4H3;4-5,8H,6-7H2,1-3H3;1H4.
What are the key properties of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane?
6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane has a molecular weight of 409.61 g/mol, XLogP of 7.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane is sourced from PubChem (CID 162112953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).