ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C24H26N2O3 — CID 4117538

IUPACethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(CC)cc2)c1C
InChIInChI=1S/C24H26N2O3/c1-4-18-11-13-20(14-12-18)25-23(27)16-26-17(3)21(24(28)29-5-2)15-22(26)19-9-7-6-8-10-19/h6-15H,4-5,16H2,1-3H3,(H,25,27)
InChIKeyXPHUDOVRRIULJZ-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.84
Rot. Bonds7

About ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 4117538) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID4117538
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Nameethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(CC)cc2)c1C
InChIInChI=1S/C24H26N2O3/c1-4-18-11-13-20(14-12-18)25-23(27)16-26-17(3)21(24(28)29-5-2)15-22(26)19-9-7-6-8-10-19/h6-15H,4-5,16H2,1-3H3,(H,25,27)
InChIKeyXPHUDOVRRIULJZ-UHFFFAOYSA-N
XLogP4.84
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 4117538) is ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(CC)cc2)c1C.
What is the InChIKey of ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is XPHUDOVRRIULJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-4-18-11-13-20(14-12-18)25-23(27)16-26-17(3)21(24(28)29-5-2)15-22(26)19-9-7-6-8-10-19/h6-15H,4-5,16H2,1-3H3,(H,25,27).
What are the key properties of ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4117538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).