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

C18H21BrO3 — CID 2284470

IUPAC1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene
SMILESCOc1ccccc1OCCCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C18H21BrO3/c1-13-11-14(2)18(15(19)12-13)22-10-6-9-21-17-8-5-4-7-16(17)20-3/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyJGZOWIZUUCOWBI-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.92
Rot. Bonds7

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

1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene (PubChem CID 2284470) has the molecular formula C18H21BrO3 and a molecular weight of 365.27 g/mol. Its IUPAC name is 1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene
PubChem CID2284470
Molecular FormulaC18H21BrO3
Molecular Weight365.27 g/mol
Exact Mass364.07
IUPAC Name1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene
SMILESCOc1ccccc1OCCCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C18H21BrO3/c1-13-11-14(2)18(15(19)12-13)22-10-6-9-21-17-8-5-4-7-16(17)20-3/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyJGZOWIZUUCOWBI-UHFFFAOYSA-N
XLogP4.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene?
The IUPAC name of 1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene (CID 2284470) is 1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene?
The canonical SMILES for 1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene is COc1ccccc1OCCCOc1c(C)cc(C)cc1Br.
What is the InChIKey of 1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene?
The InChIKey is JGZOWIZUUCOWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO3/c1-13-11-14(2)18(15(19)12-13)22-10-6-9-21-17-8-5-4-7-16(17)20-3/h4-5,7-8,11-12H,6,9-10H2,1-3H3.
What are the key properties of 1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene?
1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene has a molecular weight of 365.27 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[3-(2-methoxyphenoxy)propoxy]-3,5-dimethylbenzene is sourced from PubChem (CID 2284470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).