ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

C16H19NO3 — CID 744936

IUPACethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)C1
InChIInChI=1S/C16H19NO3/c1-5-20-16(19)14-9-15(18)17(12(14)4)13-7-6-10(2)11(3)8-13/h6-8H,5,9H2,1-4H3
InChIKeyNAYHHQJUNNHXSW-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.88
Rot. Bonds3

About ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 744936) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID744936
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)C1
InChIInChI=1S/C16H19NO3/c1-5-20-16(19)14-9-15(18)17(12(14)4)13-7-6-10(2)11(3)8-13/h6-8H,5,9H2,1-4H3
InChIKeyNAYHHQJUNNHXSW-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 744936) is ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)C1.
What is the InChIKey of ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is NAYHHQJUNNHXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-5-20-16(19)14-9-15(18)17(12(14)4)13-7-6-10(2)11(3)8-13/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethylphenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 744936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).