ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate

C22H22N2O8 — CID 139231993

IUPACethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)ON2C(=O)CCC2=O)c(=O)c1OCc1ccccc1
InChIInChI=1S/C22H22N2O8/c1-3-30-22(29)16-11-14(2)23(12-19(27)32-24-17(25)9-10-18(24)26)21(28)20(16)31-13-15-7-5-4-6-8-15/h4-8,11H,3,9-10,12-13H2,1-2H3
InChIKeyGKWPKAFTQHLRSW-UHFFFAOYSA-N
MW442.42 g/mol
LogP1.52
Rot. Bonds8

About ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate

ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate (PubChem CID 139231993) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate
PubChem CID139231993
Molecular FormulaC22H22N2O8
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Nameethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)ON2C(=O)CCC2=O)c(=O)c1OCc1ccccc1
InChIInChI=1S/C22H22N2O8/c1-3-30-22(29)16-11-14(2)23(12-19(27)32-24-17(25)9-10-18(24)26)21(28)20(16)31-13-15-7-5-4-6-8-15/h4-8,11H,3,9-10,12-13H2,1-2H3
InChIKeyGKWPKAFTQHLRSW-UHFFFAOYSA-N
XLogP1.52
TPSA121.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate (CID 139231993) is ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)ON2C(=O)CCC2=O)c(=O)c1OCc1ccccc1.
What is the InChIKey of ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate?
The InChIKey is GKWPKAFTQHLRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O8/c1-3-30-22(29)16-11-14(2)23(12-19(27)32-24-17(25)9-10-18(24)26)21(28)20(16)31-13-15-7-5-4-6-8-15/h4-8,11H,3,9-10,12-13H2,1-2H3.
What are the key properties of ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate?
ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate has a molecular weight of 442.42 g/mol, XLogP of 1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-6-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxylate is sourced from PubChem (CID 139231993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).