diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate

C18H20N2O7 — CID 168557736

IUPACdiethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)c(C(=O)OCC)c1
InChIInChI=1S/C18H20N2O7/c1-3-26-17(24)11-5-6-13(12(9-11)18(25)27-4-2)19-14-10-15(22)20(7-8-21)16(14)23/h5-6,9-10,19,21H,3-4,7-8H2,1-2H3
InChIKeyUTGDZZLHDKKBPS-UHFFFAOYSA-N
MW376.37 g/mol
LogP0.70
Rot. Bonds8

About diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate

diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 168557736) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate
PubChem CID168557736
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Namediethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)c(C(=O)OCC)c1
InChIInChI=1S/C18H20N2O7/c1-3-26-17(24)11-5-6-13(12(9-11)18(25)27-4-2)19-14-10-15(22)20(7-8-21)16(14)23/h5-6,9-10,19,21H,3-4,7-8H2,1-2H3
InChIKeyUTGDZZLHDKKBPS-UHFFFAOYSA-N
XLogP0.70
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168559856
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168559674
methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate
CID 168556196
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4,5-dimethoxybenzamide
CID 168558384
propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate
CID 16647728
4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide
CID 168559659
1-(2-hydroxyethyl)-3-(2-methyl-5-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168557285
ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate
CID 168559946
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate (CID 168557736) is diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)c(C(=O)OCC)c1.
What is the InChIKey of diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is UTGDZZLHDKKBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-3-26-17(24)11-5-6-13(12(9-11)18(25)27-4-2)19-14-10-15(22)20(7-8-21)16(14)23/h5-6,9-10,19,21H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate?
diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 376.37 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 168557736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).