4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

C19H18N2O4 — CID 43827244

IUPAC4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1ccc(NC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)c(C)c1
InChIInChI=1S/C19H18N2O4/c1-11-3-8-15(12(2)9-11)20-16-10-17(22)21(18(16)23)14-6-4-13(5-7-14)19(24)25/h3-9,16,20H,10H2,1-2H3,(H,24,25)
InChIKeyPUYMNTIOSPETMR-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.75
Rot. Bonds4

About 4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 43827244) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID43827244
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1ccc(NC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)c(C)c1
InChIInChI=1S/C19H18N2O4/c1-11-3-8-15(12(2)9-11)20-16-10-17(22)21(18(16)23)14-6-4-13(5-7-14)19(24)25/h3-9,16,20H,10H2,1-2H3,(H,24,25)
InChIKeyPUYMNTIOSPETMR-UHFFFAOYSA-N
XLogP2.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.75
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

4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523283
3-(2,5-dimethylanilino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 43844310
3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827270
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860705
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43860739
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827269
(3S)-1-(4-methylphenyl)-3-(2,4,6-trimethylanilino)pyrrolidine-2,5-dione
CID 51859833
4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid
CID 43860704
4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523325
4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2851413
4-[3-(3-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827237

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 43827244) is 4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is Cc1ccc(NC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)c(C)c1.
What is the InChIKey of 4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is PUYMNTIOSPETMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-11-3-8-15(12(2)9-11)20-16-10-17(22)21(18(16)23)14-6-4-13(5-7-14)19(24)25/h3-9,16,20H,10H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 43827244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).