diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate

C24H26N2O5 — CID 118724448

IUPACdiethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2cccc(C)c2)C(=O)N(c2cccc(C)c2)C1C(=O)OCC
InChIInChI=1S/C24H26N2O5/c1-5-30-23(28)19-20(25-17-11-7-9-15(3)13-17)22(27)26(21(19)24(29)31-6-2)18-12-8-10-16(4)14-18/h7-14,21,25H,5-6H2,1-4H3
InChIKeyPQGSGMZTEMGTKQ-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.51
Rot. Bonds7

About diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate

diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate (PubChem CID 118724448) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate
PubChem CID118724448
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namediethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2cccc(C)c2)C(=O)N(c2cccc(C)c2)C1C(=O)OCC
InChIInChI=1S/C24H26N2O5/c1-5-30-23(28)19-20(25-17-11-7-9-15(3)13-17)22(27)26(21(19)24(29)31-6-2)18-12-8-10-16(4)14-18/h7-14,21,25H,5-6H2,1-4H3
InChIKeyPQGSGMZTEMGTKQ-UHFFFAOYSA-N
XLogP3.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate (CID 118724448) is diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate is CCOC(=O)C1=C(Nc2cccc(C)c2)C(=O)N(c2cccc(C)c2)C1C(=O)OCC.
What is the InChIKey of diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is PQGSGMZTEMGTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-5-30-23(28)19-20(25-17-11-7-9-15(3)13-17)22(27)26(21(19)24(29)31-6-2)18-12-8-10-16(4)14-18/h7-14,21,25H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate?
diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-methylanilino)-1-(3-methylphenyl)-5-oxo-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 118724448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).