4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid

C25H25F3N4O8S — CID 146346739

IUPAC4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid
SMILESCC(C)(Cc1cn(-c2cc3c4c(cccc4c2)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)nn1)OCCC(C)(C)C(=O)O
InChIInChI=1S/C25H25F3N4O8S/c1-23(2,22(35)36)8-9-39-24(3,4)12-15-13-31(30-29-15)16-10-14-6-5-7-17-19(14)18(11-16)21(34)32(20(17)33)40-41(37,38)25(26,27)28/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,35,36)
InChIKeyKZPJHEFLPNJOSX-UHFFFAOYSA-N
MW598.56 g/mol
LogP3.64
Rot. Bonds10

About 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid

4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid (PubChem CID 146346739) has the molecular formula C25H25F3N4O8S and a molecular weight of 598.56 g/mol. Its IUPAC name is 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid
PubChem CID146346739
Molecular FormulaC25H25F3N4O8S
Molecular Weight598.56 g/mol
Exact Mass598.13
IUPAC Name4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid
SMILESCC(C)(Cc1cn(-c2cc3c4c(cccc4c2)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)nn1)OCCC(C)(C)C(=O)O
InChIInChI=1S/C25H25F3N4O8S/c1-23(2,22(35)36)8-9-39-24(3,4)12-15-13-31(30-29-15)16-10-14-6-5-7-17-19(14)18(11-16)21(34)32(20(17)33)40-41(37,38)25(26,27)28/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,35,36)
InChIKeyKZPJHEFLPNJOSX-UHFFFAOYSA-N
XLogP3.64
TPSA157.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 138457047
[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 142376906
[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate
CID 176878528
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
(1,3-dioxo-5H-benzo[de]isoquinolin-5-id-2-yl) trifluoromethanesulfonate;ethoxyethane;uranium(2+)
CID 162573766
[5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 153316626
tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate
CID 164941952
(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate
CID 21136372
[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919
2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid
CID 117167549
[2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
CID 176878545
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid (CID 146346739) is 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid is CC(C)(Cc1cn(-c2cc3c4c(cccc4c2)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)nn1)OCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid?
The InChIKey is KZPJHEFLPNJOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O8S/c1-23(2,22(35)36)8-9-39-24(3,4)12-15-13-31(30-29-15)16-10-14-6-5-7-17-19(14)18(11-16)21(34)32(20(17)33)40-41(37,38)25(26,27)28/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,35,36).
What are the key properties of 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid?
4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid has a molecular weight of 598.56 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl]triazol-4-yl]-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 146346739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).