ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate

C21H19BrClNO2 — CID 71606585

IUPACethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(Br)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIInChI=1S/C21H19BrClNO2/c1-4-26-21(25)18-13(2)24(3)20(14-8-10-17(23)11-9-14)19(18)15-6-5-7-16(22)12-15/h5-12H,4H2,1-3H3
InChIKeySNKZXTMMTRSPMR-UHFFFAOYSA-N
MW432.75 g/mol
LogP6.26
Rot. Bonds4

About ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate

ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate (PubChem CID 71606585) has the molecular formula C21H19BrClNO2 and a molecular weight of 432.75 g/mol. Its IUPAC name is ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate
PubChem CID71606585
Molecular FormulaC21H19BrClNO2
Molecular Weight432.75 g/mol
Exact Mass431.03
IUPAC Nameethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(Br)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIInChI=1S/C21H19BrClNO2/c1-4-26-21(25)18-13(2)24(3)20(14-8-10-17(23)11-9-14)19(18)15-6-5-7-16(22)12-15/h5-12H,4H2,1-3H3
InChIKeySNKZXTMMTRSPMR-UHFFFAOYSA-N
XLogP6.26
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate (CID 71606585) is ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(-c2cccc(Br)c2)c(-c2ccc(Cl)cc2)n(C)c1C.
What is the InChIKey of ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate?
The InChIKey is SNKZXTMMTRSPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO2/c1-4-26-21(25)18-13(2)24(3)20(14-8-10-17(23)11-9-14)19(18)15-6-5-7-16(22)12-15/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate?
ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate has a molecular weight of 432.75 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 71606585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).