1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid

C20H16Cl3NO2 — CID 173206138

IUPAC1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C)n(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl3NO2/c1-3-15-18(20(25)26)11(2)24(14-7-4-12(21)5-8-14)19(15)16-9-6-13(22)10-17(16)23/h4-10H,3H2,1-2H3,(H,25,26)
InChIKeyPXXGRHLMFFUDPC-UHFFFAOYSA-N
MW408.71 g/mol
LogP6.67
Rot. Bonds4

About 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid

1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid (PubChem CID 173206138) has the molecular formula C20H16Cl3NO2 and a molecular weight of 408.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid
PubChem CID173206138
Molecular FormulaC20H16Cl3NO2
Molecular Weight408.71 g/mol
Exact Mass407.02
IUPAC Name1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)c(C)n(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl3NO2/c1-3-15-18(20(25)26)11(2)24(14-7-4-12(21)5-8-14)19(15)16-9-6-13(22)10-17(16)23/h4-10H,3H2,1-2H3,(H,25,26)
InChIKeyPXXGRHLMFFUDPC-UHFFFAOYSA-N
XLogP6.67
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid
CID 23650324
1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methylpyrrole-3-carboxamide
CID 69057259
chlorosulfonyl 5-(4-chlorophenyl)-4-ethyl-2-methyl-1-phenylpyrrole-3-carboxylate
CID 91872837
N-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]benzamide
CID 11583370
ethyl 2-(2,4-dichlorophenyl)-1-(4-hydroxyphenyl)-5-methylimidazole-4-carboxylate
CID 59863038
4-(2,4-dichlorophenyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174558705
2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylic acid
CID 59465506
1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957930
ethyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazole-4-carboxylate
CID 11463589
5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid
CID 59671879
4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957957
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid;ethane
CID 143255719

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid (CID 173206138) is 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid is CCc1c(C(=O)O)c(C)n(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid?
The InChIKey is PXXGRHLMFFUDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3NO2/c1-3-15-18(20(25)26)11(2)24(14-7-4-12(21)5-8-14)19(15)16-9-6-13(22)10-17(16)23/h4-10H,3H2,1-2H3,(H,25,26).
What are the key properties of 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid?
1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid has a molecular weight of 408.71 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 173206138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).