ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C20H23ClN2O5 — CID 8979241

IUPACethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C20H23ClN2O5/c1-5-27-20(26)16-9-13(3)23(14(16)4)10-19(25)28-11-18(24)22-17-7-6-15(21)8-12(17)2/h6-9H,5,10-11H2,1-4H3,(H,22,24)
InChIKeyCQFMUIZDDSJNIE-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.43
Rot. Bonds7

About ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8979241) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8979241
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Nameethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C20H23ClN2O5/c1-5-27-20(26)16-9-13(3)23(14(16)4)10-19(25)28-11-18(24)22-17-7-6-15(21)8-12(17)2/h6-9H,5,10-11H2,1-4H3,(H,22,24)
InChIKeyCQFMUIZDDSJNIE-UHFFFAOYSA-N
XLogP3.43
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979092
ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46611159
ethyl 1-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8003594
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911809
ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 9159152
ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46611337
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911786
ethyl 2,5-dimethyl-1-[2-[2-(4-morpholin-4-ylanilino)-2-oxoethoxy]-2-oxoethyl]pyrrole-3-carboxylate
CID 46561306
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethoxy]ethyl]pyrrole-3-carboxylate
CID 8979392
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400342
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793359
ethyl 1-[2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979192

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 8979241) is ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2ccc(Cl)cc2C)c1C.
What is the InChIKey of ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is CQFMUIZDDSJNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-5-27-20(26)16-9-13(3)23(14(16)4)10-19(25)28-11-18(24)22-17-7-6-15(21)8-12(17)2/h6-9H,5,10-11H2,1-4H3,(H,22,24).
What are the key properties of ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8979241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).