1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene

C17H19BrO3 — CID 2283505

IUPAC1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene
SMILESCOc1ccc(OCCOc2c(C)cc(C)cc2Br)cc1
InChIInChI=1S/C17H19BrO3/c1-12-10-13(2)17(16(18)11-12)21-9-8-20-15-6-4-14(19-3)5-7-15/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYIACOEJVZUYCAV-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.53
Rot. Bonds6

About 1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene

1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene (PubChem CID 2283505) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene
PubChem CID2283505
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene
SMILESCOc1ccc(OCCOc2c(C)cc(C)cc2Br)cc1
InChIInChI=1S/C17H19BrO3/c1-12-10-13(2)17(16(18)11-12)21-9-8-20-15-6-4-14(19-3)5-7-15/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYIACOEJVZUYCAV-UHFFFAOYSA-N
XLogP4.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.53
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

5-bromo-2-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]-1,3-dimethylbenzene
CID 2282940
1,3,5-trimethyl-2-[2-(4-methylphenoxy)ethoxy]benzene
CID 143724561
3,5-dibromo-2-[2-(4-methoxyphenoxy)ethoxy]benzaldehyde
CID 28913666
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid
CID 22681269
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974607
2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2181881
3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline
CID 54853009
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
4-[3-(2,4,6-trimethylphenoxy)propoxy]aniline
CID 61218955
2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium
CID 2181294
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene?
The IUPAC name of 1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene (CID 2283505) is 1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene?
The canonical SMILES for 1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene is COc1ccc(OCCOc2c(C)cc(C)cc2Br)cc1.
What is the InChIKey of 1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene?
The InChIKey is YIACOEJVZUYCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-12-10-13(2)17(16(18)11-12)21-9-8-20-15-6-4-14(19-3)5-7-15/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene?
1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene has a molecular weight of 351.24 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene is sourced from PubChem (CID 2283505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).