ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate

C25H20Br2N2O3 — CID 162663143

IUPACethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C25H20Br2N2O3/c1-2-32-25(31)21-22(28-19-12-8-17(26)9-13-19)24(30)29(20-14-10-18(27)11-15-20)23(21)16-6-4-3-5-7-16/h3-15,23,28H,2H2,1H3
InChIKeyKGWWZVGJLJLCEN-UHFFFAOYSA-N
MW556.25 g/mol
LogP6.23
Rot. Bonds6

About ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate

ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate (PubChem CID 162663143) has the molecular formula C25H20Br2N2O3 and a molecular weight of 556.25 g/mol. Its IUPAC name is ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
PubChem CID162663143
Molecular FormulaC25H20Br2N2O3
Molecular Weight556.25 g/mol
Exact Mass553.98
IUPAC Nameethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C25H20Br2N2O3/c1-2-32-25(31)21-22(28-19-12-8-17(26)9-13-19)24(30)29(20-14-10-18(27)11-15-20)23(21)16-6-4-3-5-7-16/h3-15,23,28H,2H2,1H3
InChIKeyKGWWZVGJLJLCEN-UHFFFAOYSA-N
XLogP6.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.25
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-methoxyanilino)-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162674101
ethyl 4-(hydroxyamino)-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 4996263
ethyl 2-(4-cyanophenyl)-5-oxo-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
CID 162662465
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348
ethyl (2S,6R)-4-anilino-2,6-bis(4-bromophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 132584896
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 70683955
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54679389
ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 141406180
ethyl 6-methyl-1,2,3,4-tetraphenyl-2,4-dihydropyrimidine-5-carboxylate
CID 45064251
ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681987
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate (CID 162663143) is ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccc(Br)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
The InChIKey is KGWWZVGJLJLCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2N2O3/c1-2-32-25(31)21-22(28-19-12-8-17(26)9-13-19)24(30)29(20-14-10-18(27)11-15-20)23(21)16-6-4-3-5-7-16/h3-15,23,28H,2H2,1H3.
What are the key properties of ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate?
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate has a molecular weight of 556.25 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 162663143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).