4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid

C19H18N2O4 — CID 92523325

IUPAC4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1ccccc1N[C@@H]1CC(=O)N(c2cc(C(=O)O)ccc2C)C1=O
InChIInChI=1S/C19H18N2O4/c1-11-5-3-4-6-14(11)20-15-10-17(22)21(18(15)23)16-9-13(19(24)25)8-7-12(16)2/h3-9,15,20H,10H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyDBLCAFDTSJEWCO-OAHLLOKOSA-N
MW338.36 g/mol
LogP2.75
Rot. Bonds4

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

4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 92523325) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID92523325
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCc1ccccc1N[C@@H]1CC(=O)N(c2cc(C(=O)O)ccc2C)C1=O
InChIInChI=1S/C19H18N2O4/c1-11-5-3-4-6-14(11)20-15-10-17(22)21(18(15)23)16-9-13(19(24)25)8-7-12(16)2/h3-9,15,20H,10H2,1-2H3,(H,24,25)/t15-/m1/s1
InChIKeyDBLCAFDTSJEWCO-OAHLLOKOSA-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

3-[3-(2-chloroanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43844287
3-[(3R)-3-(2-ethoxyanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 51568688
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43860739
(3R)-1-(2,3-dimethylphenyl)-3-(2-methylanilino)pyrrolidine-2,5-dione
CID 51859892
(3S)-1-(2-fluorophenyl)-3-(2-methylanilino)pyrrolidine-2,5-dione
CID 93235246
(3S)-1-(2-bromophenyl)-3-(2-methylanilino)pyrrolidine-2,5-dione
CID 98188346
2-hydroxy-4-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43826781
1-(3,5-dimethylphenyl)-3-(2-methylanilino)pyrrolidine-2,5-dione
CID 138958689
4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827244
2-[4-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43827298
3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827270

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 92523325) is 4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is Cc1ccccc1N[C@@H]1CC(=O)N(c2cc(C(=O)O)ccc2C)C1=O.
What is the InChIKey of 4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is DBLCAFDTSJEWCO-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-11-5-3-4-6-14(11)20-15-10-17(22)21(18(15)23)16-9-13(19(24)25)8-7-12(16)2/h3-9,15,20H,10H2,1-2H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-methyl-3-[(3R)-3-(2-methylanilino)-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-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 92523325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).