2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane

C17H23BrO3 — CID 90709057

IUPAC2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane
SMILESCC=C(C)COc1ccc(COC2CCCCO2)c(Br)c1
InChIInChI=1S/C17H23BrO3/c1-3-13(2)11-20-15-8-7-14(16(18)10-15)12-21-17-6-4-5-9-19-17/h3,7-8,10,17H,4-6,9,11-12H2,1-2H3
InChIKeyCCZSEKCTWYIRDR-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.84
Rot. Bonds6

About 2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane

2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane (PubChem CID 90709057) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane.

Molecular Properties

Compound Name2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane
PubChem CID90709057
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane
SMILESCC=C(C)COc1ccc(COC2CCCCO2)c(Br)c1
InChIInChI=1S/C17H23BrO3/c1-3-13(2)11-20-15-8-7-14(16(18)10-15)12-21-17-6-4-5-9-19-17/h3,7-8,10,17H,4-6,9,11-12H2,1-2H3
InChIKeyCCZSEKCTWYIRDR-UHFFFAOYSA-N
XLogP4.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-ethylphenyl)methoxy]oxane
CID 86762394
2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
2-[(2-bromothiophen-3-yl)methoxy]oxane
CID 20815950
2-[(1-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]oxane
CID 59218386
5-methyl-3-(oxan-2-yloxymethyl)pyridine-2-carbaldehyde
CID 154937589
2-[(3,5-dimethoxyphenyl)methoxy]oxane
CID 173090369
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-(6-bromonaphthalen-2-yl)oxy-N-(oxan-2-yloxy)acetamide
CID 60612212

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane?
The IUPAC name of 2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane (CID 90709057) is 2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane.
What is the SMILES notation for 2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane?
The canonical SMILES for 2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane is CC=C(C)COc1ccc(COC2CCCCO2)c(Br)c1.
What is the InChIKey of 2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane?
The InChIKey is CCZSEKCTWYIRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-3-13(2)11-20-15-8-7-14(16(18)10-15)12-21-17-6-4-5-9-19-17/h3,7-8,10,17H,4-6,9,11-12H2,1-2H3.
What are the key properties of 2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane?
2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane has a molecular weight of 355.27 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-(2-methylbut-2-enoxy)phenyl]methoxy]oxane is sourced from PubChem (CID 90709057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).