4-[(2-bromo-4-methoxyphenoxy)methyl]oxane

C13H17BrO3 — CID 104704638

IUPAC4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
SMILESCOc1ccc(OCC2CCOCC2)c(Br)c1
InChIInChI=1S/C13H17BrO3/c1-15-11-2-3-13(12(14)8-11)17-9-10-4-6-16-7-5-10/h2-3,8,10H,4-7,9H2,1H3
InChIKeyPXJUBQRKZZZVLP-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.26
Rot. Bonds4

About 4-[(2-bromo-4-methoxyphenoxy)methyl]oxane

4-[(2-bromo-4-methoxyphenoxy)methyl]oxane (PubChem CID 104704638) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-[(2-bromo-4-methoxyphenoxy)methyl]oxane.

Molecular Properties

Compound Name4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
PubChem CID104704638
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
SMILESCOc1ccc(OCC2CCOCC2)c(Br)c1
InChIInChI=1S/C13H17BrO3/c1-15-11-2-3-13(12(14)8-11)17-9-10-4-6-16-7-5-10/h2-3,8,10H,4-7,9H2,1H3
InChIKeyPXJUBQRKZZZVLP-UHFFFAOYSA-N
XLogP3.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane
CID 102674570
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
1-[4-methoxy-2-(oxan-4-ylmethoxy)phenyl]propan-2-amine
CID 62385912
3-[(2,4-dibromophenoxy)methyl]oxolane
CID 91641548
N-[[4-methoxy-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 62385101
2-bromo-1-(2-cyclopropylethoxy)-4-methoxybenzene
CID 104707383
S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane
CID 144832890
S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine
CID 134311171
3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983063
3-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]oxolane
CID 54976947
1-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-methylmethanamine
CID 43560073
3-[5-methoxy-2-(oxolan-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706960

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methoxyphenoxy)methyl]oxane?
The IUPAC name of 4-[(2-bromo-4-methoxyphenoxy)methyl]oxane (CID 104704638) is 4-[(2-bromo-4-methoxyphenoxy)methyl]oxane.
What is the SMILES notation for 4-[(2-bromo-4-methoxyphenoxy)methyl]oxane?
The canonical SMILES for 4-[(2-bromo-4-methoxyphenoxy)methyl]oxane is COc1ccc(OCC2CCOCC2)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-methoxyphenoxy)methyl]oxane?
The InChIKey is PXJUBQRKZZZVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-15-11-2-3-13(12(14)8-11)17-9-10-4-6-16-7-5-10/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 4-[(2-bromo-4-methoxyphenoxy)methyl]oxane?
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane has a molecular weight of 301.18 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-methoxyphenoxy)methyl]oxane is sourced from PubChem (CID 104704638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).