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

C19H18N2O6 — CID 93235150

IUPAC3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCOc1ccc(N[C@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)c(OC)c1
InChIInChI=1S/C19H18N2O6/c1-26-13-6-7-14(16(9-13)27-2)20-15-10-17(22)21(18(15)23)12-5-3-4-11(8-12)19(24)25/h3-9,15,20H,10H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyZUKKDCUVRQJNGL-HNNXBMFYSA-N
MW370.36 g/mol
LogP2.15
Rot. Bonds6

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

3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 93235150) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID93235150
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCOc1ccc(N[C@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)c(OC)c1
InChIInChI=1S/C19H18N2O6/c1-26-13-6-7-14(16(9-13)27-2)20-15-10-17(22)21(18(15)23)12-5-3-4-11(8-12)19(24)25/h3-9,15,20H,10H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyZUKKDCUVRQJNGL-HNNXBMFYSA-N
XLogP2.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoic acid
CID 8891417
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
(3R)-3-(2,4-dimethoxyanilino)-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 98188014
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827269
4-[3-(3-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827237
(3R)-3-(4-methoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 691645
3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860735
(3R)-3-(2-ethoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860106
(3S)-3-(2-methoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860123
2-methoxy-N'-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7299451
3-[3-(4-bromoanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43844269

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 93235150) is 3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is COc1ccc(N[C@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)c(OC)c1.
What is the InChIKey of 3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is ZUKKDCUVRQJNGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-26-13-6-7-14(16(9-13)27-2)20-15-10-17(22)21(18(15)23)12-5-3-4-11(8-12)19(24)25/h3-9,15,20H,10H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 370.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(2,4-dimethoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 93235150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).