3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid

C15H8FNO4 — CID 60828530

IUPAC3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H8FNO4/c16-11-6-5-8(15(20)21)7-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21)
InChIKeyASRMCADSUAATPM-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.32
Rot. Bonds2

About 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid

3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid (PubChem CID 60828530) has the molecular formula C15H8FNO4 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
PubChem CID60828530
Molecular FormulaC15H8FNO4
Molecular Weight285.23 g/mol
Exact Mass285.04
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H8FNO4/c16-11-6-5-8(15(20)21)7-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21)
InChIKeyASRMCADSUAATPM-UHFFFAOYSA-N
XLogP2.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
CID 174738917
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid
CID 61326992
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid
CID 107409437
3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid
CID 64680605
4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
CID 82537634
3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-4-fluorobenzoic acid
CID 62930025
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid
CID 103979266
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
CID 101498654
2-(5-chloro-2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 777395
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid (CID 60828530) is 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid?
The InChIKey is ASRMCADSUAATPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8FNO4/c16-11-6-5-8(15(20)21)7-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid?
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid has a molecular weight of 285.23 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 60828530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).