1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane

C20H25BrO4 — CID 159917178

IUPAC1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane
SMILESC1COCCO1.COc1ccc(COCc2cccc(Br)c2C)cc1
InChIInChI=1S/C16H17BrO2.C4H8O2/c1-12-14(4-3-5-16(12)17)11-19-10-13-6-8-15(18-2)9-7-13;1-2-6-4-3-5-1/h3-9H,10-11H2,1-2H3;1-4H2
InChIKeyNXXVFEAQGRHWIQ-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.52
Rot. Bonds5

About 1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane

1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane (PubChem CID 159917178) has the molecular formula C20H25BrO4 and a molecular weight of 409.32 g/mol. Its IUPAC name is 1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane.

Molecular Properties

Compound Name1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane
PubChem CID159917178
Molecular FormulaC20H25BrO4
Molecular Weight409.32 g/mol
Exact Mass408.09
IUPAC Name1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane
SMILESC1COCCO1.COc1ccc(COCc2cccc(Br)c2C)cc1
InChIInChI=1S/C16H17BrO2.C4H8O2/c1-12-14(4-3-5-16(12)17)11-19-10-13-6-8-15(18-2)9-7-13;1-2-6-4-3-5-1/h3-9H,10-11H2,1-2H3;1-4H2
InChIKeyNXXVFEAQGRHWIQ-UHFFFAOYSA-N
XLogP4.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methanol
CID 135360767
1-fluoro-2-[(4-methoxyphenyl)methoxymethyl]benzene
CID 145304623
1-bromo-2-methyl-3-(propoxymethyl)benzene
CID 70271929
[3-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 61391527
1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 115864744
(4-methoxyphenyl)methyl hypobromite
CID 166766888
2-[(3-bromo-2-methylphenyl)methoxy]-4,6-dimethoxypyrimidine
CID 156575358
5-bromo-4-[(4-methoxyphenyl)methoxymethyl]pyridine-2-carbonitrile
CID 163208906
(2-bromophenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 3504596
5-[(4-methoxyphenyl)methoxymethyl]-2,4-dimethylpyridin-3-ol
CID 155358636
(2R,3S)-3-[(2-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 140633182
3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 172690476

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane?
The IUPAC name of 1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane (CID 159917178) is 1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane.
What is the SMILES notation for 1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane?
The canonical SMILES for 1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane is C1COCCO1.COc1ccc(COCc2cccc(Br)c2C)cc1.
What is the InChIKey of 1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane?
The InChIKey is NXXVFEAQGRHWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2.C4H8O2/c1-12-14(4-3-5-16(12)17)11-19-10-13-6-8-15(18-2)9-7-13;1-2-6-4-3-5-1/h3-9H,10-11H2,1-2H3;1-4H2.
What are the key properties of 1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane?
1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane has a molecular weight of 409.32 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(4-methoxyphenyl)methoxymethyl]-2-methylbenzene;1,4-dioxane is sourced from PubChem (CID 159917178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).