diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate

C21H24BrNO6 — CID 135662920

IUPACdiethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc(Br)c(O)c(OCC)c1
InChIInChI=1S/C21H24BrNO6/c1-6-27-15-10-13(9-14(22)19(15)24)18-16(20(25)28-7-2)11(4)23-12(5)17(18)21(26)29-8-3/h9-10,24H,6-8H2,1-5H3
InChIKeyVAOHRZPACYWMKT-UHFFFAOYSA-N
MW466.33 g/mol
LogP4.59
Rot. Bonds7

About diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate

diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 135662920) has the molecular formula C21H24BrNO6 and a molecular weight of 466.33 g/mol. Its IUPAC name is diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID135662920
Molecular FormulaC21H24BrNO6
Molecular Weight466.33 g/mol
Exact Mass465.08
IUPAC Namediethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc(Br)c(O)c(OCC)c1
InChIInChI=1S/C21H24BrNO6/c1-6-27-15-10-13(9-14(22)19(15)24)18-16(20(25)28-7-2)11(4)23-12(5)17(18)21(26)29-8-3/h9-10,24H,6-8H2,1-5H3
InChIKeyVAOHRZPACYWMKT-UHFFFAOYSA-N
XLogP4.59
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 135662922
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232605
diethyl 4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232642
diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232686
diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232608
diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 11291749
diethyl 4-(3-methoxy-4-pentoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232519
diethyl 2,6-dimethyl-4-(2,4,6-trimethoxyphenyl)pyridine-3,5-dicarboxylate
CID 135122096
diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232718
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 107916076
diethyl 2,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232497

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate (CID 135662920) is diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate is CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cc(Br)c(O)c(OCC)c1.
What is the InChIKey of diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is VAOHRZPACYWMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO6/c1-6-27-15-10-13(9-14(22)19(15)24)18-16(20(25)28-7-2)11(4)23-12(5)17(18)21(26)29-8-3/h9-10,24H,6-8H2,1-5H3.
What are the key properties of diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 466.33 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 135662920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).