[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C20H20F3NO6S — CID 171051159

IUPAC[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCC(OC(C)C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H20F3NO6S/c1-4-6-16(29-11(2)3)12-9-10-15-17-13(12)7-5-8-14(17)18(25)24(19(15)26)30-31(27,28)20(21,22)23/h5,7-11,16H,4,6H2,1-3H3
InChIKeyCIHURUWWSMIMRG-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.48
Rot. Bonds7

About [1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 171051159) has the molecular formula C20H20F3NO6S and a molecular weight of 459.44 g/mol. Its IUPAC name is [1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID171051159
Molecular FormulaC20H20F3NO6S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCC(OC(C)C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H20F3NO6S/c1-4-6-16(29-11(2)3)12-9-10-15-17-13(12)7-5-8-14(17)18(25)24(19(15)26)30-31(27,28)20(21,22)23/h5,7-11,16H,4,6H2,1-3H3
InChIKeyCIHURUWWSMIMRG-UHFFFAOYSA-N
XLogP4.48
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 171051159) is [1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCC(OC(C)C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is CIHURUWWSMIMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO6S/c1-4-6-16(29-11(2)3)12-9-10-15-17-13(12)7-5-8-14(17)18(25)24(19(15)26)30-31(27,28)20(21,22)23/h5,7-11,16H,4,6H2,1-3H3.
What are the key properties of [1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 459.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171051159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).