2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H21NO6 — CID 16501844

IUPAC2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)c2ccccc2OC)c1C
InChIInChI=1S/C19H21NO6/c1-5-25-19(23)17-11(2)16(12(3)20-17)18(22)26-10-14(21)13-8-6-7-9-15(13)24-4/h6-9,20H,5,10H2,1-4H3
InChIKeyAEFXMULJOKPKLZ-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.86
Rot. Bonds7

About 2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 16501844) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID16501844
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)c2ccccc2OC)c1C
InChIInChI=1S/C19H21NO6/c1-5-25-19(23)17-11(2)16(12(3)20-17)18(22)26-10-14(21)13-8-6-7-9-15(13)24-4/h6-9,20H,5,10H2,1-4H3
InChIKeyAEFXMULJOKPKLZ-UHFFFAOYSA-N
XLogP2.86
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638962
4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51149667
4-O-ethyl 2-O-[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483229
ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55495049
ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600824
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17468448
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
2-O-ethyl 4-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601280
ethyl 3,5-dimethyl-4-[2-[2-[methyl(phenyl)carbamoyl]benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16593074
2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2659364
methyl 5-[2-[2-[(2-methoxybenzoyl)amino]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30029794

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 16501844) is 2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)c2ccccc2OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is AEFXMULJOKPKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-5-25-19(23)17-11(2)16(12(3)20-17)18(22)26-10-14(21)13-8-6-7-9-15(13)24-4/h6-9,20H,5,10H2,1-4H3.
What are the key properties of 2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 359.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 16501844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).