ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate

C21H17BrClNO2 — CID 25194879

IUPACethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccccc2Cl)c(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C21H17BrClNO2/c1-2-26-21(25)19-12-11-17(16-5-3-4-6-18(16)23)20(24-19)13-14-7-9-15(22)10-8-14/h3-12H,2,13H2,1H3
InChIKeyAVZLXRASDLBRAD-UHFFFAOYSA-N
MW430.73 g/mol
LogP5.93
Rot. Bonds5

About ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate

ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate (PubChem CID 25194879) has the molecular formula C21H17BrClNO2 and a molecular weight of 430.73 g/mol. Its IUPAC name is ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate
PubChem CID25194879
Molecular FormulaC21H17BrClNO2
Molecular Weight430.73 g/mol
Exact Mass429.01
IUPAC Nameethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccccc2Cl)c(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C21H17BrClNO2/c1-2-26-21(25)19-12-11-17(16-5-3-4-6-18(16)23)20(24-19)13-14-7-9-15(22)10-8-14/h3-12H,2,13H2,1H3
InChIKeyAVZLXRASDLBRAD-UHFFFAOYSA-N
XLogP5.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-benzyl-5-methylpyridine-2-carboxylate
CID 25194907
ethyl 6-bromo-5-chloropyridine-2-carboxylate
CID 46311447
ethyl 2-(2-chlorophenyl)-1,3-oxazole-4-carboxylate
CID 53407303
ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate
CID 14003687
diethyl 6-benzyl-4-phenylpyridine-2,5-dicarboxylate
CID 102202429
ethyl 6-amino-5-chloropyridine-2-carboxylate
CID 138112595
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 2-(2-chlorophenyl)-4-hydroxy-1,3-thiazole-5-carboxylate
CID 2737429
ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 55191222
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate
CID 78990394

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate (CID 25194879) is ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate is CCOC(=O)c1ccc(-c2ccccc2Cl)c(Cc2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate?
The InChIKey is AVZLXRASDLBRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClNO2/c1-2-26-21(25)19-12-11-17(16-5-3-4-6-18(16)23)20(24-19)13-14-7-9-15(22)10-8-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate?
ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate has a molecular weight of 430.73 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate is sourced from PubChem (CID 25194879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).