diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate

C26H30N2O5 — CID 118724449

IUPACdiethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(CC)cc2)C(=O)N(c2ccc(CC)cc2)C1C(=O)OCC
InChIInChI=1S/C26H30N2O5/c1-5-17-9-13-19(14-10-17)27-22-21(25(30)32-7-3)23(26(31)33-8-4)28(24(22)29)20-15-11-18(6-2)12-16-20/h9-16,23,27H,5-8H2,1-4H3
InChIKeyOTPKGRVFVZRRNF-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.02
Rot. Bonds9

About diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate

diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate (PubChem CID 118724449) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate
PubChem CID118724449
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namediethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(CC)cc2)C(=O)N(c2ccc(CC)cc2)C1C(=O)OCC
InChIInChI=1S/C26H30N2O5/c1-5-17-9-13-19(14-10-17)27-22-21(25(30)32-7-3)23(26(31)33-8-4)28(24(22)29)20-15-11-18(6-2)12-16-20/h9-16,23,27H,5-8H2,1-4H3
InChIKeyOTPKGRVFVZRRNF-UHFFFAOYSA-N
XLogP4.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate (CID 118724449) is diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate is CCOC(=O)C1=C(Nc2ccc(CC)cc2)C(=O)N(c2ccc(CC)cc2)C1C(=O)OCC.
What is the InChIKey of diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is OTPKGRVFVZRRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-5-17-9-13-19(14-10-17)27-22-21(25(30)32-7-3)23(26(31)33-8-4)28(24(22)29)20-15-11-18(6-2)12-16-20/h9-16,23,27H,5-8H2,1-4H3.
What are the key properties of diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate?
diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 450.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-ethylanilino)-1-(4-ethylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 118724449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).