4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane

C14H15BrO2 — CID 168860738

IUPAC4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane
SMILESCOc1ccc(Br)c(C#CC2CCOCC2)c1
InChIInChI=1S/C14H15BrO2/c1-16-13-4-5-14(15)12(10-13)3-2-11-6-8-17-9-7-11/h4-5,10-11H,6-9H2,1H3
InChIKeyIRWROSLWCJMBHQ-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.24
Rot. Bonds1

About 4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane

4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane (PubChem CID 168860738) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is 4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane.

Molecular Properties

Compound Name4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane
PubChem CID168860738
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Name4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane
SMILESCOc1ccc(Br)c(C#CC2CCOCC2)c1
InChIInChI=1S/C14H15BrO2/c1-16-13-4-5-14(15)12(10-13)3-2-11-6-8-17-9-7-11/h4-5,10-11H,6-9H2,1H3
InChIKeyIRWROSLWCJMBHQ-UHFFFAOYSA-N
XLogP3.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
CID 62906753
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 65326023
3-(2-bromo-5-methoxyphenyl)oxetane
CID 172992069
1-(2-bromo-5-methoxyphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 105138597
N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 62905667
(2-bromo-4-methoxyphenyl)-(oxolan-3-yl)methanol
CID 61277701
[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine
CID 65326731
2-(2-bromo-5-methoxyphenyl)-1-(oxolan-3-yl)ethanol
CID 65327756
1-(2-bromo-5-methoxyphenyl)-3-(oxolan-3-yl)propan-2-ol
CID 103986427
2-bromo-5-methoxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241573
2-[2,3-difluoro-4-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]cyclohexyl]phenyl]oxirane
CID 88997603

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane?
The IUPAC name of 4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane (CID 168860738) is 4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane.
What is the SMILES notation for 4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane?
The canonical SMILES for 4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane is COc1ccc(Br)c(C#CC2CCOCC2)c1.
What is the InChIKey of 4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane?
The InChIKey is IRWROSLWCJMBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-16-13-4-5-14(15)12(10-13)3-2-11-6-8-17-9-7-11/h4-5,10-11H,6-9H2,1H3.
What are the key properties of 4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane?
4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane has a molecular weight of 295.18 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-5-methoxyphenyl)ethynyl]oxane is sourced from PubChem (CID 168860738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).