5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione

C22H20F3NO8S — CID 59319801

IUPAC5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione
SMILESC=COCCOc1cc2c3c(cc(OCCOC=C)cc3c1)C(=O)N(CS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C22H20F3NO8S/c1-3-31-5-7-33-15-9-14-10-16(34-8-6-32-4-2)12-18-19(14)17(11-15)20(27)26(21(18)28)13-35(29,30)22(23,24)25/h3-4,9-12H,1-2,5-8,13H2
InChIKeyGJXKROOJQDYBQM-UHFFFAOYSA-N
MW515.46 g/mol
LogP3.41
Rot. Bonds12

About 5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione

5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 59319801) has the molecular formula C22H20F3NO8S and a molecular weight of 515.46 g/mol. Its IUPAC name is 5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID59319801
Molecular FormulaC22H20F3NO8S
Molecular Weight515.46 g/mol
Exact Mass515.09
IUPAC Name5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione
SMILESC=COCCOc1cc2c3c(cc(OCCOC=C)cc3c1)C(=O)N(CS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C22H20F3NO8S/c1-3-31-5-7-33-15-9-14-10-16(34-8-6-32-4-2)12-18-19(14)17(11-15)20(27)26(21(18)28)13-35(29,30)22(23,24)25/h3-4,9-12H,1-2,5-8,13H2
InChIKeyGJXKROOJQDYBQM-UHFFFAOYSA-N
XLogP3.41
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione (CID 59319801) is 5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione is C=COCCOc1cc2c3c(cc(OCCOC=C)cc3c1)C(=O)N(CS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of 5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is GJXKROOJQDYBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO8S/c1-3-31-5-7-33-15-9-14-10-16(34-8-6-32-4-2)12-18-19(14)17(11-15)20(27)26(21(18)28)13-35(29,30)22(23,24)25/h3-4,9-12H,1-2,5-8,13H2.
What are the key properties of 5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione?
5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 515.46 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(2-ethenoxyethoxy)-2-(trifluoromethylsulfonylmethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59319801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).