2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene

C17H19BrO3 — CID 2899283

IUPAC2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene
SMILESCOc1ccccc1OCCCOc1ccc(C)cc1Br
InChIInChI=1S/C17H19BrO3/c1-13-8-9-15(14(18)12-13)20-10-5-11-21-17-7-4-3-6-16(17)19-2/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyFUEFOGQXLVLGGW-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.61
Rot. Bonds7

About 2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene

2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene (PubChem CID 2899283) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene
PubChem CID2899283
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene
SMILESCOc1ccccc1OCCCOc1ccc(C)cc1Br
InChIInChI=1S/C17H19BrO3/c1-13-8-9-15(14(18)12-13)20-10-5-11-21-17-7-4-3-6-16(17)19-2/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyFUEFOGQXLVLGGW-UHFFFAOYSA-N
XLogP4.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.61
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-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204
1-[2-[2-(2-bromophenoxy)ethoxy]ethoxy]-2-methoxy-4-methylbenzene
CID 2283053
2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile
CID 43289636
2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
N-[3-(2-bromo-4-methylphenoxy)propyl]aniline
CID 63516517
1,2-dichloro-3-[3-(2-methoxy-4-methylphenoxy)propoxy]benzene
CID 2284407
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
1-[4-(2-fluorophenoxy)butoxy]-2-methoxy-4-methylbenzene
CID 2899565
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene?
The IUPAC name of 2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene (CID 2899283) is 2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene?
The canonical SMILES for 2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene is COc1ccccc1OCCCOc1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene?
The InChIKey is FUEFOGQXLVLGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-13-8-9-15(14(18)12-13)20-10-5-11-21-17-7-4-3-6-16(17)19-2/h3-4,6-9,12H,5,10-11H2,1-2H3.
What are the key properties of 2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene?
2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene has a molecular weight of 351.24 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene is sourced from PubChem (CID 2899283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).