ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate

C20H20N2O4 — CID 2998417

IUPACethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC1CC(=O)N(c2ccccc2C)C1=O
InChIInChI=1S/C20H20N2O4/c1-3-26-20(25)14-9-5-6-10-15(14)21-16-12-18(23)22(19(16)24)17-11-7-4-8-13(17)2/h4-11,16,21H,3,12H2,1-2H3
InChIKeyNLUQPONVSRQAAU-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.92
Rot. Bonds5

About ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate

ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate (PubChem CID 2998417) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate
PubChem CID2998417
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nameethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC1CC(=O)N(c2ccccc2C)C1=O
InChIInChI=1S/C20H20N2O4/c1-3-26-20(25)14-9-5-6-10-15(14)21-16-12-18(23)22(19(16)24)17-11-7-4-8-13(17)2/h4-11,16,21H,3,12H2,1-2H3
InChIKeyNLUQPONVSRQAAU-UHFFFAOYSA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate (CID 2998417) is ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate is CCOC(=O)c1ccccc1NC1CC(=O)N(c2ccccc2C)C1=O.
What is the InChIKey of ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
The InChIKey is NLUQPONVSRQAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-26-20(25)14-9-5-6-10-15(14)21-16-12-18(23)22(19(16)24)17-11-7-4-8-13(17)2/h4-11,16,21H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate?
ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate has a molecular weight of 352.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]benzoate is sourced from PubChem (CID 2998417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).