3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid

C19H16N2O5 — CID 1238428

IUPAC3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H16N2O5/c22-16(20-13-6-3-5-12(11-13)19(25)26)9-4-10-21-17(23)14-7-1-2-8-15(14)18(21)24/h1-3,5-8,11H,4,9-10H2,(H,20,22)(H,25,26)
InChIKeyLXGGWYDJSIWYCT-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.40
Rot. Bonds6

About 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid

3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid (PubChem CID 1238428) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
PubChem CID1238428
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H16N2O5/c22-16(20-13-6-3-5-12(11-13)19(25)26)9-4-10-21-17(23)14-7-1-2-8-15(14)18(21)24/h1-3,5-8,11H,4,9-10H2,(H,20,22)(H,25,26)
InChIKeyLXGGWYDJSIWYCT-UHFFFAOYSA-N
XLogP2.40
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
CID 175899905
4-(1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylphenyl)butanamide
CID 110362135
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404
dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate
CID 2682990
N-(3,5-difluorophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 34169021
N-(3-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide
CID 4604415
N-(4-acetylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2303121
3-[6-[5-[3-[6-(3-carboxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 3727156
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
4-(1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 31009302
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid?
The IUPAC name of 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid (CID 1238428) is 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid.
What is the SMILES notation for 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid?
The canonical SMILES for 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid is O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid?
The InChIKey is LXGGWYDJSIWYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-16(20-13-6-3-5-12(11-13)19(25)26)9-4-10-21-17(23)14-7-1-2-8-15(14)18(21)24/h1-3,5-8,11H,4,9-10H2,(H,20,22)(H,25,26).
What are the key properties of 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid?
3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid has a molecular weight of 352.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzoic acid is sourced from PubChem (CID 1238428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).