[6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C25H20F3NO6S — CID 126641569

IUPAC[6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCOc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)cc1
InChIInChI=1S/C25H20F3NO6S/c1-2-3-15-34-18-12-8-16(9-13-18)7-10-17-11-14-21-22-19(17)5-4-6-20(22)23(30)29(24(21)31)35-36(32,33)25(26,27)28/h4-14H,2-3,15H2,1H3/b10-7+
InChIKeyGXUDRQGMRNKVMP-JXMROGBWSA-N
MW519.50 g/mol
LogP5.57
Rot. Bonds8

About [6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 126641569) has the molecular formula C25H20F3NO6S and a molecular weight of 519.50 g/mol. Its IUPAC name is [6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID126641569
Molecular FormulaC25H20F3NO6S
Molecular Weight519.50 g/mol
Exact Mass519.10
IUPAC Name[6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCOc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)cc1
InChIInChI=1S/C25H20F3NO6S/c1-2-3-15-34-18-12-8-16(9-13-18)7-10-17-11-14-21-22-19(17)5-4-6-20(22)23(30)29(24(21)31)35-36(32,33)25(26,27)28/h4-14H,2-3,15H2,1H3/b10-7+
InChIKeyGXUDRQGMRNKVMP-JXMROGBWSA-N
XLogP5.57
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 126641569) is [6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCCOc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)cc1.
What is the InChIKey of [6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is GXUDRQGMRNKVMP-JXMROGBWSA-N. The full InChI is InChI=1S/C25H20F3NO6S/c1-2-3-15-34-18-12-8-16(9-13-18)7-10-17-11-14-21-22-19(17)5-4-6-20(22)23(30)29(24(21)31)35-36(32,33)25(26,27)28/h4-14H,2-3,15H2,1H3/b10-7+.
What are the key properties of [6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 519.50 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 126641569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).