6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione

C25H20F3NO4S — CID 129270694

IUPAC6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)Oc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(OSC(F)(F)F)C3=O)cc1
InChIInChI=1S/C25H20F3NO4S/c1-24(2,3)32-17-12-8-15(9-13-17)7-10-16-11-14-20-21-18(16)5-4-6-19(21)22(30)29(23(20)31)33-34-25(26,27)28/h4-14H,1-3H3/b10-7+
InChIKeyQEZQJYHACCPLIR-JXMROGBWSA-N
MW487.50 g/mol
LogP6.88
Rot. Bonds5

About 6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione

6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 129270694) has the molecular formula C25H20F3NO4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
PubChem CID129270694
Molecular FormulaC25H20F3NO4S
Molecular Weight487.50 g/mol
Exact Mass487.11
IUPAC Name6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)Oc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(OSC(F)(F)F)C3=O)cc1
InChIInChI=1S/C25H20F3NO4S/c1-24(2,3)32-17-12-8-15(9-13-17)7-10-16-11-14-20-21-18(16)5-4-6-19(21)22(30)29(23(20)31)33-34-25(26,27)28/h4-14H,1-3H3/b10-7+
InChIKeyQEZQJYHACCPLIR-JXMROGBWSA-N
XLogP6.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione (CID 129270694) is 6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione is CC(C)(C)Oc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(OSC(F)(F)F)C3=O)cc1.
What is the InChIKey of 6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The InChIKey is QEZQJYHACCPLIR-JXMROGBWSA-N. The full InChI is InChI=1S/C25H20F3NO4S/c1-24(2,3)32-17-12-8-15(9-13-17)7-10-16-11-14-20-21-18(16)5-4-6-19(21)22(30)29(23(20)31)33-34-25(26,27)28/h4-14H,1-3H3/b10-7+.
What are the key properties of 6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 487.50 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 129270694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).