2-[4-(3-bromophenoxy)butoxy]oxane

C15H21BrO3 — CID 59476029

IUPAC2-[4-(3-bromophenoxy)butoxy]oxane
SMILESBrc1cccc(OCCCCOC2CCCCO2)c1
InChIInChI=1S/C15H21BrO3/c16-13-6-5-7-14(12-13)17-9-3-4-11-19-15-8-1-2-10-18-15/h5-7,12,15H,1-4,8-11H2
InChIKeyJGNOGAXKBQQECO-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.15
Rot. Bonds7

About 2-[4-(3-bromophenoxy)butoxy]oxane

2-[4-(3-bromophenoxy)butoxy]oxane (PubChem CID 59476029) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-[4-(3-bromophenoxy)butoxy]oxane.

Molecular Properties

Compound Name2-[4-(3-bromophenoxy)butoxy]oxane
PubChem CID59476029
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name2-[4-(3-bromophenoxy)butoxy]oxane
SMILESBrc1cccc(OCCCCOC2CCCCO2)c1
InChIInChI=1S/C15H21BrO3/c16-13-6-5-7-14(12-13)17-9-3-4-11-19-15-8-1-2-10-18-15/h5-7,12,15H,1-4,8-11H2
InChIKeyJGNOGAXKBQQECO-UHFFFAOYSA-N
XLogP4.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.15
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-(3-bromophenoxy)oxane
CID 5067264
2-[3-(3-bromophenyl)sulfonylpropoxy]oxane
CID 68669301
2-(2-phenoxyethoxy)oxane
CID 11736193
2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine
CID 55014516
2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
[3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]methanol
CID 59552355
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
2-[2-(3-bromophenoxy)ethoxymethyl]oxolane
CID 54970515
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
CID 171476346
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077
N-[(2S)-2-hydroxypropyl]-3-[3-[(2S)-oxan-2-yl]oxypropoxy]benzamide
CID 100761485

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenoxy)butoxy]oxane?
The IUPAC name of 2-[4-(3-bromophenoxy)butoxy]oxane (CID 59476029) is 2-[4-(3-bromophenoxy)butoxy]oxane.
What is the SMILES notation for 2-[4-(3-bromophenoxy)butoxy]oxane?
The canonical SMILES for 2-[4-(3-bromophenoxy)butoxy]oxane is Brc1cccc(OCCCCOC2CCCCO2)c1.
What is the InChIKey of 2-[4-(3-bromophenoxy)butoxy]oxane?
The InChIKey is JGNOGAXKBQQECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c16-13-6-5-7-14(12-13)17-9-3-4-11-19-15-8-1-2-10-18-15/h5-7,12,15H,1-4,8-11H2.
What are the key properties of 2-[4-(3-bromophenoxy)butoxy]oxane?
2-[4-(3-bromophenoxy)butoxy]oxane has a molecular weight of 329.23 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenoxy)butoxy]oxane is sourced from PubChem (CID 59476029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).