(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate

C19H10FNO4 — CID 4108780

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate
SMILESO=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1F
InChIInChI=1S/C19H10FNO4/c20-15-10-2-1-7-12(15)19(24)25-21-17(22)13-8-3-5-11-6-4-9-14(16(11)13)18(21)23/h1-10H
InChIKeyGUAPTMHWYIOJQI-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.35
Rot. Bonds2

About (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate

(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate (PubChem CID 4108780) has the molecular formula C19H10FNO4 and a molecular weight of 335.29 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate
PubChem CID4108780
Molecular FormulaC19H10FNO4
Molecular Weight335.29 g/mol
Exact Mass335.06
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate
SMILESO=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1F
InChIInChI=1S/C19H10FNO4/c20-15-10-2-1-7-12(15)19(24)25-21-17(22)13-8-3-5-11-6-4-9-14(16(11)13)18(21)23/h1-10H
InChIKeyGUAPTMHWYIOJQI-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate (CID 4108780) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate is O=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1F.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate?
The InChIKey is GUAPTMHWYIOJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10FNO4/c20-15-10-2-1-7-12(15)19(24)25-21-17(22)13-8-3-5-11-6-4-9-14(16(11)13)18(21)23/h1-10H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate has a molecular weight of 335.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-fluorobenzoate is sourced from PubChem (CID 4108780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).