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

C24H26N2O4 — CID 3397649

IUPACethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccccc2OCC)c1C
InChIInChI=1S/C24H26N2O4/c1-4-29-22-14-10-9-13-20(22)25-23(27)16-26-17(3)19(24(28)30-5-2)15-21(26)18-11-7-6-8-12-18/h6-15H,4-5,16H2,1-3H3,(H,25,27)
InChIKeyXBYRVBSJUYEHJP-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.68
Rot. Bonds8

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

ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 3397649) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID3397649
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccccc2OCC)c1C
InChIInChI=1S/C24H26N2O4/c1-4-29-22-14-10-9-13-20(22)25-23(27)16-26-17(3)19(24(28)30-5-2)15-21(26)18-11-7-6-8-12-18/h6-15H,4-5,16H2,1-3H3,(H,25,27)
InChIKeyXBYRVBSJUYEHJP-UHFFFAOYSA-N
XLogP4.68
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 3397649) is ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccccc2OCC)c1C.
What is the InChIKey of ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is XBYRVBSJUYEHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-29-22-14-10-9-13-20(22)25-23(27)16-26-17(3)19(24(28)30-5-2)15-21(26)18-11-7-6-8-12-18/h6-15H,4-5,16H2,1-3H3,(H,25,27).
What are the key properties of ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-ethoxyanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3397649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).