3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine

C21H16BrNO2 — CID 139229550

IUPAC3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine
SMILESCOc1ccc(Br)c(COc2cccnc2C#Cc2ccccc2)c1
InChIInChI=1S/C21H16BrNO2/c1-24-18-10-11-19(22)17(14-18)15-25-21-8-5-13-23-20(21)12-9-16-6-3-2-4-7-16/h2-8,10-11,13-14H,15H2,1H3
InChIKeyQEOHGOGRFLQIMF-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.83
Rot. Bonds4

About 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine

3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine (PubChem CID 139229550) has the molecular formula C21H16BrNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine
PubChem CID139229550
Molecular FormulaC21H16BrNO2
Molecular Weight394.27 g/mol
Exact Mass393.04
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine
SMILESCOc1ccc(Br)c(COc2cccnc2C#Cc2ccccc2)c1
InChIInChI=1S/C21H16BrNO2/c1-24-18-10-11-19(22)17(14-18)15-25-21-8-5-13-23-20(21)12-9-16-6-3-2-4-7-16/h2-8,10-11,13-14H,15H2,1H3
InChIKeyQEOHGOGRFLQIMF-UHFFFAOYSA-N
XLogP4.83
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methoxy]-2-[2-(4-ethoxyphenyl)ethynyl]pyridine
CID 139229556
8-[(2-bromo-5-methoxyphenyl)methoxy]quinoline
CID 25270942
1-[(2-bromo-5-methoxyphenyl)methoxy]-5-methoxynaphthalene
CID 22728210
(1S)-1-[2-[(2-bromo-5-methoxyphenyl)methoxy]phenyl]ethanol
CID 65323216
1-bromo-2-[(2,3-dichlorophenoxy)methyl]-4-methoxybenzene
CID 65326523
1-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxybenzene
CID 102983162
1-bromo-2-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-4-methoxybenzene
CID 114321028
2-[(2-bromo-5-methoxyphenyl)methoxy]-5-fluoroaniline
CID 65322510
2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorobenzoic acid
CID 107014577
1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-methoxybenzene
CID 65326131
4-[(2-bromo-5-methoxyphenyl)methoxy]benzenesulfonyl chloride
CID 65324002
[2-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methanol
CID 43267977

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine (CID 139229550) is 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine is COc1ccc(Br)c(COc2cccnc2C#Cc2ccccc2)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine?
The InChIKey is QEOHGOGRFLQIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO2/c1-24-18-10-11-19(22)17(14-18)15-25-21-8-5-13-23-20(21)12-9-16-6-3-2-4-7-16/h2-8,10-11,13-14H,15H2,1H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine?
3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine has a molecular weight of 394.27 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methoxy]-2-(2-phenylethynyl)pyridine is sourced from PubChem (CID 139229550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).