4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate

C21H16F3NO7S — CID 122533833

IUPAC4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate
SMILESCCCC(=O)OC(C)C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H16F3NO7S/c1-3-5-17(26)31-12(2)8-9-13-10-11-16-18-14(13)6-4-7-15(18)19(27)25(20(16)28)32-33(29,30)21(22,23)24/h4,6-7,10-12H,3,5H2,1-2H3
InChIKeyOHNLYQHGUVPVPT-UHFFFAOYSA-N
MW483.42 g/mol
LogP3.30
Rot. Bonds5

About 4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate

4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate (PubChem CID 122533833) has the molecular formula C21H16F3NO7S and a molecular weight of 483.42 g/mol. Its IUPAC name is 4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate.

Molecular Properties

Compound Name4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate
PubChem CID122533833
Molecular FormulaC21H16F3NO7S
Molecular Weight483.42 g/mol
Exact Mass483.06
IUPAC Name4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate
SMILESCCCC(=O)OC(C)C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H16F3NO7S/c1-3-5-17(26)31-12(2)8-9-13-10-11-16-18-14(13)6-4-7-15(18)19(27)25(20(16)28)32-33(29,30)21(22,23)24/h4,6-7,10-12H,3,5H2,1-2H3
InChIKeyOHNLYQHGUVPVPT-UHFFFAOYSA-N
XLogP3.30
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate?
The IUPAC name of 4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate (CID 122533833) is 4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate.
What is the SMILES notation for 4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate?
The canonical SMILES for 4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate is CCCC(=O)OC(C)C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of 4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate?
The InChIKey is OHNLYQHGUVPVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO7S/c1-3-5-17(26)31-12(2)8-9-13-10-11-16-18-14(13)6-4-7-15(18)19(27)25(20(16)28)32-33(29,30)21(22,23)24/h4,6-7,10-12H,3,5H2,1-2H3.
What are the key properties of 4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate?
4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate has a molecular weight of 483.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate is sourced from PubChem (CID 122533833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).