(2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

C20H8F5NO4 — CID 13009241

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H8F5NO4/c21-13-14(22)16(24)18(17(25)15(13)23)30-11(27)7-26-19(28)9-5-1-3-8-4-2-6-10(12(8)9)20(26)29/h1-6H,7H2
InChIKeyFXHPMGABNYBHMD-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.74
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

(2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate (PubChem CID 13009241) has the molecular formula C20H8F5NO4 and a molecular weight of 421.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
PubChem CID13009241
Molecular FormulaC20H8F5NO4
Molecular Weight421.28 g/mol
Exact Mass421.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H8F5NO4/c21-13-14(22)16(24)18(17(25)15(13)23)30-11(27)7-26-19(28)9-5-1-3-8-4-2-6-10(12(8)9)20(26)29/h1-6H,7H2
InChIKeyFXHPMGABNYBHMD-UHFFFAOYSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.74
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate (CID 13009241) is (2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate is O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The InChIKey is FXHPMGABNYBHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F5NO4/c21-13-14(22)16(24)18(17(25)15(13)23)30-11(27)7-26-19(28)9-5-1-3-8-4-2-6-10(12(8)9)20(26)29/h1-6H,7H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
(2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate has a molecular weight of 421.28 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate is sourced from PubChem (CID 13009241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).