4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane

C14H19BrO3 — CID 106471650

IUPAC4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane
SMILESCOc1ccc(OCCC2COCCC2Br)cc1
InChIInChI=1S/C14H19BrO3/c1-16-12-2-4-13(5-3-12)18-9-6-11-10-17-8-7-14(11)15/h2-5,11,14H,6-10H2,1H3
InChIKeyJJVASMYKYKIQEX-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.26
Rot. Bonds5

About 4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane

4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane (PubChem CID 106471650) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane.

Molecular Properties

Compound Name4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane
PubChem CID106471650
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane
SMILESCOc1ccc(OCCC2COCCC2Br)cc1
InChIInChI=1S/C14H19BrO3/c1-16-12-2-4-13(5-3-12)18-9-6-11-10-17-8-7-14(11)15/h2-5,11,14H,6-10H2,1H3
InChIKeyJJVASMYKYKIQEX-UHFFFAOYSA-N
XLogP3.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

p-Methoxyphenetole
CID 78760
1,4-Diethoxybenzene
CID 67150
4-Benzyloxyanisole
CID 138794
Benzene, 1-butoxy-4-methoxy-
CID 140754
1,4-Dibutoxybenzene
CID 66911
Benzene, (3-bromopropoxy)-
CID 68522
(4-Bromobutoxy)benzene
CID 70986
1-(2-Bromoethoxy)-4-methylbenzene
CID 95667
1-Allyloxy-4-methoxybenzene
CID 288670
1-(2-Bromoethoxy)-4-methoxybenzene
CID 579814
1-(Pentyloxy)-4-phenoxybenzene
CID 21883856
1-Butoxy-4-phenoxybenzene
CID 44562812

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane?
The IUPAC name of 4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane (CID 106471650) is 4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane.
What is the SMILES notation for 4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane?
The canonical SMILES for 4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane is COc1ccc(OCCC2COCCC2Br)cc1.
What is the InChIKey of 4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane?
The InChIKey is JJVASMYKYKIQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-16-12-2-4-13(5-3-12)18-9-6-11-10-17-8-7-14(11)15/h2-5,11,14H,6-10H2,1H3.
What are the key properties of 4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane?
4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane has a molecular weight of 315.21 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane is sourced from PubChem (CID 106471650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).