dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate

C21H24BrNO6 — CID 19232605

IUPACdimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOc1cc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)cc(Br)c1OCC
InChIInChI=1S/C21H24BrNO6/c1-7-28-15-10-13(9-14(22)19(15)29-8-2)18-16(20(24)26-5)11(3)23-12(4)17(18)21(25)27-6/h9-10H,7-8H2,1-6H3
InChIKeyQQHLXIBHMQIBBM-UHFFFAOYSA-N
MW466.33 g/mol
LogP4.50
Rot. Bonds7

About dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate

dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 19232605) has the molecular formula C21H24BrNO6 and a molecular weight of 466.33 g/mol. Its IUPAC name is dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID19232605
Molecular FormulaC21H24BrNO6
Molecular Weight466.33 g/mol
Exact Mass465.08
IUPAC Namedimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOc1cc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)cc(Br)c1OCC
InChIInChI=1S/C21H24BrNO6/c1-7-28-15-10-13(9-14(22)19(15)29-8-2)18-16(20(24)26-5)11(3)23-12(4)17(18)21(25)27-6/h9-10H,7-8H2,1-6H3
InChIKeyQQHLXIBHMQIBBM-UHFFFAOYSA-N
XLogP4.50
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 135662920
diethyl 4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232642
dimethyl 4-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232597
diethyl 4-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232608
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
diethyl 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 135662922
methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate
CID 88891029
methyl 6-bromo-3-ethoxy-2-methylbenzoate
CID 86723776
methyl 4-bromo-2-ethoxy-6-methylbenzoate
CID 133063068
dimethyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232537
3-O-ethyl 5-O-methyl 2-amino-6-methyl-4-(4-methylphenyl)pyridine-3,5-dicarboxylate
CID 71208997
diethyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232686

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate (CID 19232605) is dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate is CCOc1cc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)cc(Br)c1OCC.
What is the InChIKey of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is QQHLXIBHMQIBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO6/c1-7-28-15-10-13(9-14(22)19(15)29-8-2)18-16(20(24)26-5)11(3)23-12(4)17(18)21(25)27-6/h9-10H,7-8H2,1-6H3.
What are the key properties of dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 466.33 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 19232605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).