4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane

C20H19BrO2 — CID 156877274

IUPAC4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane
SMILESBrc1cccc(OCc2ccccc2)c1C#CC1CCOCC1
InChIInChI=1S/C20H19BrO2/c21-19-7-4-8-20(23-15-17-5-2-1-3-6-17)18(19)10-9-16-11-13-22-14-12-16/h1-8,16H,11-15H2
InChIKeyGOPKGIJOUILFJG-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.81
Rot. Bonds3

About 4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane

4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane (PubChem CID 156877274) has the molecular formula C20H19BrO2 and a molecular weight of 371.27 g/mol. Its IUPAC name is 4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane.

Molecular Properties

Compound Name4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane
PubChem CID156877274
Molecular FormulaC20H19BrO2
Molecular Weight371.27 g/mol
Exact Mass370.06
IUPAC Name4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane
SMILESBrc1cccc(OCc2ccccc2)c1C#CC1CCOCC1
InChIInChI=1S/C20H19BrO2/c21-19-7-4-8-20(23-15-17-5-2-1-3-6-17)18(19)10-9-16-11-13-22-14-12-16/h1-8,16H,11-15H2
InChIKeyGOPKGIJOUILFJG-UHFFFAOYSA-N
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.81
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-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane
CID 156878559
2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane
CID 168860859
4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol
CID 166771802
2-bromo-6-phenylmethoxyphenol
CID 67346586
4-phenylmethoxyoxane
CID 66554133
(4R)-4-(2-phenylmethoxyphenyl)-1,3-oxazinan-2-one
CID 171185374
4-(oxan-4-yloxy)-3-phenylmethoxyaniline
CID 146026850
6-(2-cyclopropylethynyl)-3,4-bis(phenylmethoxy)-1H-indole
CID 151503347
5-chloro-1-(oxan-4-yl)-4-phenylmethoxypyrazole
CID 117231838
(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate
CID 167872103
4-[2-(2-phenylmethoxyphenoxy)ethyl]morpholin-4-ium
CID 7379859
1-bromo-4-phenylmethoxybenzene;oxolane
CID 175495084

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane?
The IUPAC name of 4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane (CID 156877274) is 4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane.
What is the SMILES notation for 4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane?
The canonical SMILES for 4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane is Brc1cccc(OCc2ccccc2)c1C#CC1CCOCC1.
What is the InChIKey of 4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane?
The InChIKey is GOPKGIJOUILFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO2/c21-19-7-4-8-20(23-15-17-5-2-1-3-6-17)18(19)10-9-16-11-13-22-14-12-16/h1-8,16H,11-15H2.
What are the key properties of 4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane?
4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane has a molecular weight of 371.27 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane is sourced from PubChem (CID 156877274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).