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

C19H23BrO4 — CID 2284131

IUPAC1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene
SMILESCOc1ccccc1OCCOCCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C19H23BrO4/c1-14-12-15(2)19(16(20)13-14)24-11-9-22-8-10-23-18-7-5-4-6-17(18)21-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyKHGYSAVEHKWRRE-UHFFFAOYSA-N
MW395.29 g/mol
LogP4.55
Rot. Bonds9

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

1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene (PubChem CID 2284131) has the molecular formula C19H23BrO4 and a molecular weight of 395.29 g/mol. Its IUPAC name is 1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene
PubChem CID2284131
Molecular FormulaC19H23BrO4
Molecular Weight395.29 g/mol
Exact Mass394.08
IUPAC Name1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene
SMILESCOc1ccccc1OCCOCCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C19H23BrO4/c1-14-12-15(2)19(16(20)13-14)24-11-9-22-8-10-23-18-7-5-4-6-17(18)21-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyKHGYSAVEHKWRRE-UHFFFAOYSA-N
XLogP4.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene?
The IUPAC name of 1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene (CID 2284131) is 1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene?
The canonical SMILES for 1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene is COc1ccccc1OCCOCCOc1c(C)cc(C)cc1Br.
What is the InChIKey of 1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene?
The InChIKey is KHGYSAVEHKWRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO4/c1-14-12-15(2)19(16(20)13-14)24-11-9-22-8-10-23-18-7-5-4-6-17(18)21-3/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene?
1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene has a molecular weight of 395.29 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]-3,5-dimethylbenzene is sourced from PubChem (CID 2284131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).