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

C20H19BrO2 — CID 168860859

IUPAC2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane
SMILESBrc1cccc(OCc2ccccc2)c1C#CC1CCCCO1
InChIInChI=1S/C20H19BrO2/c21-19-10-6-11-20(23-15-16-7-2-1-3-8-16)18(19)13-12-17-9-4-5-14-22-17/h1-3,6-8,10-11,17H,4-5,9,14-15H2
InChIKeyXHRGQTHQNRPPBA-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.95
Rot. Bonds3

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

2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane (PubChem CID 168860859) has the molecular formula C20H19BrO2 and a molecular weight of 371.27 g/mol. Its IUPAC name is 2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane.

Molecular Properties

Compound Name2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane
PubChem CID168860859
Molecular FormulaC20H19BrO2
Molecular Weight371.27 g/mol
Exact Mass370.06
IUPAC Name2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane
SMILESBrc1cccc(OCc2ccccc2)c1C#CC1CCCCO1
InChIInChI=1S/C20H19BrO2/c21-19-10-6-11-20(23-15-16-7-2-1-3-8-16)18(19)13-12-17-9-4-5-14-22-17/h1-3,6-8,10-11,17H,4-5,9,14-15H2
InChIKeyXHRGQTHQNRPPBA-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
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-6-phenylmethoxyphenyl)ethynyl]oxane
CID 156877274
4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol
CID 166771802
2-bromo-6-phenylmethoxyphenol
CID 67346586
4-[2-(2-bromo-3-phenylmethoxyphenyl)ethynyl]oxane
CID 156878559
2-(4-phenylmethoxyphenoxy)oxane
CID 11076959
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17157403
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094
5-bromo-2-(oxan-2-yl)-4-phenylmethoxyindazole
CID 23134446
4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid
CID 11004285
3-(2-bromo-6-phenylmethoxyphenyl)-2-cyanopropanoic acid
CID 59448533
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane?
The IUPAC name of 2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane (CID 168860859) is 2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane.
What is the SMILES notation for 2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane?
The canonical SMILES for 2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane is Brc1cccc(OCc2ccccc2)c1C#CC1CCCCO1.
What is the InChIKey of 2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane?
The InChIKey is XHRGQTHQNRPPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO2/c21-19-10-6-11-20(23-15-16-7-2-1-3-8-16)18(19)13-12-17-9-4-5-14-22-17/h1-3,6-8,10-11,17H,4-5,9,14-15H2.
What are the key properties of 2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane?
2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane has a molecular weight of 371.27 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-6-phenylmethoxyphenyl)ethynyl]oxane is sourced from PubChem (CID 168860859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).