[1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate

C25H22F3NO7S — CID 122533844

IUPAC[1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate
SMILESCCCC(=O)OC1(C#Cc2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)CCCCC1
InChIInChI=1S/C25H22F3NO7S/c1-2-7-20(30)35-24(13-4-3-5-14-24)15-12-16-10-11-19-21-17(16)8-6-9-18(21)22(31)29(23(19)32)36-37(33,34)25(26,27)28/h6,8-11H,2-5,7,13-14H2,1H3
InChIKeyLOGCNDJVSBHQBP-UHFFFAOYSA-N
MW537.51 g/mol
LogP4.61
Rot. Bonds5

About [1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate

[1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate (PubChem CID 122533844) has the molecular formula C25H22F3NO7S and a molecular weight of 537.51 g/mol. Its IUPAC name is [1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate.

Molecular Properties

Compound Name[1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate
PubChem CID122533844
Molecular FormulaC25H22F3NO7S
Molecular Weight537.51 g/mol
Exact Mass537.11
IUPAC Name[1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate
SMILESCCCC(=O)OC1(C#Cc2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)CCCCC1
InChIInChI=1S/C25H22F3NO7S/c1-2-7-20(30)35-24(13-4-3-5-14-24)15-12-16-10-11-19-21-17(16)8-6-9-18(21)22(31)29(23(19)32)36-37(33,34)25(26,27)28/h6,8-11H,2-5,7,13-14H2,1H3
InChIKeyLOGCNDJVSBHQBP-UHFFFAOYSA-N
XLogP4.61
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 54.61
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 [1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate?
The IUPAC name of [1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate (CID 122533844) is [1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate.
What is the SMILES notation for [1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate?
The canonical SMILES for [1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate is CCCC(=O)OC1(C#Cc2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)CCCCC1.
What is the InChIKey of [1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate?
The InChIKey is LOGCNDJVSBHQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO7S/c1-2-7-20(30)35-24(13-4-3-5-14-24)15-12-16-10-11-19-21-17(16)8-6-9-18(21)22(31)29(23(19)32)36-37(33,34)25(26,27)28/h6,8-11H,2-5,7,13-14H2,1H3.
What are the key properties of [1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate?
[1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate has a molecular weight of 537.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate is sourced from PubChem (CID 122533844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).