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

C17H19NO5 — CID 51149667

IUPAC4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Oc2ccccc2OC)c1C
InChIInChI=1S/C17H19NO5/c1-5-22-16(19)14-10(2)15(18-11(14)3)17(20)23-13-9-7-6-8-12(13)21-4/h6-9,18H,5H2,1-4H3
InChIKeyASMOPHMZCGNLTL-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.04
Rot. Bonds5

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

4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 51149667) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID51149667
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Oc2ccccc2OC)c1C
InChIInChI=1S/C17H19NO5/c1-5-22-16(19)14-10(2)15(18-11(14)3)17(20)23-13-9-7-6-8-12(13)21-4/h6-9,18H,5H2,1-4H3
InChIKeyASMOPHMZCGNLTL-UHFFFAOYSA-N
XLogP3.04
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755829
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
4-O-ethyl 2-O-[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483229
ethyl 5-[2-(2-methoxyphenoxy)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9167483
ethyl 5-[(2R)-2-[2-(2-methoxyphenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40578765
ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611
ethyl 5-[1-(2-methoxyphenyl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46432319
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17395057
ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 51149667) is 4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Oc2ccccc2OC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ASMOPHMZCGNLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-5-22-16(19)14-10(2)15(18-11(14)3)17(20)23-13-9-7-6-8-12(13)21-4/h6-9,18H,5H2,1-4H3.
What are the key properties of 4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 51149667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).