2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione

C18H6F5NO4 — CID 163865535

IUPAC2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H6F5NO4/c19-11-12(20)14(22)16(15(23)13(11)21)27-28-24-17(25)8-5-1-3-7-4-2-6-9(10(7)8)18(24)26/h1-6H
InChIKeyPGHLCXZDJYOJGM-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.06
Rot. Bonds3

About 2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione

2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione (PubChem CID 163865535) has the molecular formula C18H6F5NO4 and a molecular weight of 395.24 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione
PubChem CID163865535
Molecular FormulaC18H6F5NO4
Molecular Weight395.24 g/mol
Exact Mass395.02
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H6F5NO4/c19-11-12(20)14(22)16(15(23)13(11)21)27-28-24-17(25)8-5-1-3-7-4-2-6-9(10(7)8)18(24)26/h1-6H
InChIKeyPGHLCXZDJYOJGM-UHFFFAOYSA-N
XLogP4.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl benzoate
CID 961400
1,3-Dioxo-1H-benzo[DE]isoquinolin-2(3H)-YL 2-fluorobenzoate
CID 4108780
2-[(2,3,4,5,6-Pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione
CID 20686256
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
CID 20693856
(1,3-Dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
CID 22947348
2-[(2,3,4,5,6-Pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione;2-(2,2,2-trifluoroethoxy)benzo[de]isoquinoline-1,3-dione
CID 54190560
2-(2,3,4,5,6-Pentafluorophenyl)peroxysulfanyloxybenzo[de]isoquinoline-1,3-dione
CID 60108523
2-(2,4-Difluorophenoxy)-3,4-dihydroisoquinolin-1-one
CID 69364983
2-[1-(4-Fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one
CID 89125369
(1,3-Dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite
CID 90695088
(3,5-Difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate
CID 172563373
2-Phenylmethoxybenzo[de]isoquinoline-1,3-dione
CID 781525

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione (CID 163865535) is 2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1OOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is PGHLCXZDJYOJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F5NO4/c19-11-12(20)14(22)16(15(23)13(11)21)27-28-24-17(25)8-5-1-3-7-4-2-6-9(10(7)8)18(24)26/h1-6H.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione?
2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 395.24 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 163865535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).