4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane

C20H19BrO2 — CID 156878559

IUPAC4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane
SMILESBrc1c(C#CC2CCOCC2)cccc1OCc1ccccc1
InChIInChI=1S/C20H19BrO2/c21-20-18(10-9-16-11-13-22-14-12-16)7-4-8-19(20)23-15-17-5-2-1-3-6-17/h1-8,16H,11-15H2
InChIKeyUCSNXIKWNFQSNW-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.81
Rot. Bonds3

About 4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane

4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane (PubChem CID 156878559) has the molecular formula C20H19BrO2 and a molecular weight of 371.27 g/mol. Its IUPAC name is 4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane.

Molecular Properties

Compound Name4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane
PubChem CID156878559
Molecular FormulaC20H19BrO2
Molecular Weight371.27 g/mol
Exact Mass370.06
IUPAC Name4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane
SMILESBrc1c(C#CC2CCOCC2)cccc1OCc1ccccc1
InChIInChI=1S/C20H19BrO2/c21-20-18(10-9-16-11-13-22-14-12-16)7-4-8-19(20)23-15-17-5-2-1-3-6-17/h1-8,16H,11-15H2
InChIKeyUCSNXIKWNFQSNW-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'}

Analyze 4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane?
The IUPAC name of 4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane (CID 156878559) is 4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane.
What is the SMILES notation for 4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane?
The canonical SMILES for 4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane is Brc1c(C#CC2CCOCC2)cccc1OCc1ccccc1.
What is the InChIKey of 4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane?
The InChIKey is UCSNXIKWNFQSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO2/c21-20-18(10-9-16-11-13-22-14-12-16)7-4-8-19(20)23-15-17-5-2-1-3-6-17/h1-8,16H,11-15H2.
What are the key properties of 4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane?
4-[2-(2-bromo-3-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-3-phenylmethoxyphenyl)ethynyl]oxane is sourced from PubChem (CID 156878559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).