3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid

C19H18N2O5 — CID 43860739

IUPAC3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(O)c(NC2CC(=O)N(c3cc(C(=O)O)ccc3C)C2=O)c1
InChIInChI=1S/C19H18N2O5/c1-10-3-6-16(22)13(7-10)20-14-9-17(23)21(18(14)24)15-8-12(19(25)26)5-4-11(15)2/h3-8,14,20,22H,9H2,1-2H3,(H,25,26)
InChIKeyAZXRCPJANUFHIU-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.45
Rot. Bonds4

About 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid

3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid (PubChem CID 43860739) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
PubChem CID43860739
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(O)c(NC2CC(=O)N(c3cc(C(=O)O)ccc3C)C2=O)c1
InChIInChI=1S/C19H18N2O5/c1-10-3-6-16(22)13(7-10)20-14-9-17(23)21(18(14)24)15-8-12(19(25)26)5-4-11(15)2/h3-8,14,20,22H,9H2,1-2H3,(H,25,26)
InChIKeyAZXRCPJANUFHIU-UHFFFAOYSA-N
XLogP2.45
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523325
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827269
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
4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827244
3-(2,4-dichloroanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 43844459
3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 43844445
3-(2,5-dimethylanilino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 43844310
tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 45154684
(3R)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethylanilino)pyrrolidine-2,5-dione
CID 51860137
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827270

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid (CID 43860739) is 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid is Cc1ccc(O)c(NC2CC(=O)N(c3cc(C(=O)O)ccc3C)C2=O)c1.
What is the InChIKey of 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
The InChIKey is AZXRCPJANUFHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-10-3-6-16(22)13(7-10)20-14-9-17(23)21(18(14)24)15-8-12(19(25)26)5-4-11(15)2/h3-8,14,20,22H,9H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid?
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 43860739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).