diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate

C23H22BrNO4 — CID 11525344

IUPACdiethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(-c2ccccc2)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C23H22BrNO4/c1-4-28-22(26)19-15(3)25(18-13-11-17(24)12-14-18)21(16-9-7-6-8-10-16)20(19)23(27)29-5-2/h6-14H,4-5H2,1-3H3
InChIKeyIUGYGLRAWADVSE-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.57
Rot. Bonds6

About diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate

diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate (PubChem CID 11525344) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
PubChem CID11525344
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Namediethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(-c2ccccc2)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C23H22BrNO4/c1-4-28-22(26)19-15(3)25(18-13-11-17(24)12-14-18)21(16-9-7-6-8-10-16)20(19)23(27)29-5-2/h6-14H,4-5H2,1-3H3
InChIKeyIUGYGLRAWADVSE-UHFFFAOYSA-N
XLogP5.57
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 1-(4-ethoxycarbonylphenyl)-2-phenyl-5-propylpyrrole-3,4-dicarboxylate
CID 101336364
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid
CID 23650324
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate
CID 102185335
ethyl 5-(2-ethoxy-2-oxoethyl)-4-hydroxy-1,2-diphenylpyrrole-3-carboxylate
CID 134158522
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928
ethyl 4-[(4-chlorophenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate
CID 2742836
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate
CID 512924
ethyl 2-methyl-1-naphthalen-2-yl-5-phenyl-4-(2,4,6-trioxo-1,3-diazinan-5-yl)pyrrole-3-carboxylate
CID 169409756

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate (CID 11525344) is diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(-c2ccccc2)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate?
The InChIKey is IUGYGLRAWADVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-4-28-22(26)19-15(3)25(18-13-11-17(24)12-14-18)21(16-9-7-6-8-10-16)20(19)23(27)29-5-2/h6-14H,4-5H2,1-3H3.
What are the key properties of diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate?
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate has a molecular weight of 456.34 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 11525344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).