ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate

C13H10Cl3NO2 — CID 177256247

IUPACethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cl)c(Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10Cl3NO2/c1-2-19-13(18)11-9(10(15)12(16)17-11)7-3-5-8(14)6-4-7/h3-6,17H,2H2,1H3
InChIKeyUKPQVOMUOWQOBQ-UHFFFAOYSA-N
MW318.59 g/mol
LogP4.82
Rot. Bonds3

About ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate

ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate (PubChem CID 177256247) has the molecular formula C13H10Cl3NO2 and a molecular weight of 318.59 g/mol. Its IUPAC name is ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
PubChem CID177256247
Molecular FormulaC13H10Cl3NO2
Molecular Weight318.59 g/mol
Exact Mass316.98
IUPAC Nameethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cl)c(Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10Cl3NO2/c1-2-19-13(18)11-9(10(15)12(16)17-11)7-3-5-8(14)6-4-7/h3-6,17H,2H2,1H3
InChIKeyUKPQVOMUOWQOBQ-UHFFFAOYSA-N
XLogP4.82
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
CID 94830137
ethyl 4-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 44515223
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 4-chloro-6-(4-chlorophenyl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
CID 118278384
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 123663096
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 167938602
ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
CID 176980515
ethyl 6-chloro-4-oxo-3-phenyl-1,9-dihydropyrrolo[2,3-b]quinoline-2-carboxylate
CID 164681090

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate (CID 177256247) is ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cl)c(Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is UKPQVOMUOWQOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO2/c1-2-19-13(18)11-9(10(15)12(16)17-11)7-3-5-8(14)6-4-7/h3-6,17H,2H2,1H3.
What are the key properties of ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate?
ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 318.59 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 177256247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).