2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane

C14H19BrO3 — CID 67314274

IUPAC2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
SMILESCc1cc(OCCOC2CCCCO2)ccc1Br
InChIInChI=1S/C14H19BrO3/c1-11-10-12(5-6-13(11)15)16-8-9-18-14-4-2-3-7-17-14/h5-6,10,14H,2-4,7-9H2,1H3
InChIKeyVGDPVAILXJQHDE-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.68
Rot. Bonds5

About 2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane

2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane (PubChem CID 67314274) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane.

Molecular Properties

Compound Name2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
PubChem CID67314274
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
SMILESCc1cc(OCCOC2CCCCO2)ccc1Br
InChIInChI=1S/C14H19BrO3/c1-11-10-12(5-6-13(11)15)16-8-9-18-14-4-2-3-7-17-14/h5-6,10,14H,2-4,7-9H2,1H3
InChIKeyVGDPVAILXJQHDE-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-methyl-5-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 178150765
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
CID 71107276
CID 71107276
2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane
CID 79015613
2-(2-phenoxyethoxy)oxane
CID 11736193
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one
CID 162753628
2-[2-[2-[2-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]ethoxy]ethoxy]ethoxy]oxane
CID 143637417
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 118496621
[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone
CID 58677507

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane?
The IUPAC name of 2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane (CID 67314274) is 2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane.
What is the SMILES notation for 2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane?
The canonical SMILES for 2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane is Cc1cc(OCCOC2CCCCO2)ccc1Br.
What is the InChIKey of 2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane?
The InChIKey is VGDPVAILXJQHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-11-10-12(5-6-13(11)15)16-8-9-18-14-4-2-3-7-17-14/h5-6,10,14H,2-4,7-9H2,1H3.
What are the key properties of 2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane?
2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane has a molecular weight of 315.21 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane is sourced from PubChem (CID 67314274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).