methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate

C16H16BrNO3 — CID 107722368

IUPACmethyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COc2cc(C)c(Br)c(C)c2)nc1
InChIInChI=1S/C16H16BrNO3/c1-10-6-14(7-11(2)15(10)17)21-9-13-5-4-12(8-18-13)16(19)20-3/h4-8H,9H2,1-3H3
InChIKeyKUXYPQTVCHOWGR-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.83
Rot. Bonds4

About methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate

methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate (PubChem CID 107722368) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate
PubChem CID107722368
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namemethyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COc2cc(C)c(Br)c(C)c2)nc1
InChIInChI=1S/C16H16BrNO3/c1-10-6-14(7-11(2)15(10)17)21-9-13-5-4-12(8-18-13)16(19)20-3/h4-8H,9H2,1-3H3
InChIKeyKUXYPQTVCHOWGR-UHFFFAOYSA-N
XLogP3.83
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate
CID 103588331
methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate
CID 104795982
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 6-[(2-bromophenyl)methoxymethyl]pyridine-3-carboxylate
CID 82828515
methyl 6-[[3-(3-hydroxy-2-methylphenyl)-2-methylphenoxy]methyl]pyridine-3-carboxylate
CID 162377279
methyl 6-(pyridin-2-ylmethoxymethyl)pyridine-3-carboxylate
CID 83214326
methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 957502
methyl 6-[[2-fluoro-4-(hydroxymethyl)phenoxy]methyl]pyridine-3-carboxylate
CID 107690536
methyl 6-[(4-oxocyclohexyl)oxymethyl]pyridine-3-carboxylate
CID 113414185
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate (CID 107722368) is methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(COc2cc(C)c(Br)c(C)c2)nc1.
What is the InChIKey of methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate?
The InChIKey is KUXYPQTVCHOWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10-6-14(7-11(2)15(10)17)21-9-13-5-4-12(8-18-13)16(19)20-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate?
methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate has a molecular weight of 350.21 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 107722368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).