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

C18H21BrO3 — CID 2283350

IUPAC2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene
SMILESCCOc1ccccc1OCCCOc1ccc(C)cc1Br
InChIInChI=1S/C18H21BrO3/c1-3-20-17-7-4-5-8-18(17)22-12-6-11-21-16-10-9-14(2)13-15(16)19/h4-5,7-10,13H,3,6,11-12H2,1-2H3
InChIKeyQWKUGBWTLYFYME-UHFFFAOYSA-N
MW365.27 g/mol
LogP5.00
Rot. Bonds8

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

2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene (PubChem CID 2283350) has the molecular formula C18H21BrO3 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene
PubChem CID2283350
Molecular FormulaC18H21BrO3
Molecular Weight365.27 g/mol
Exact Mass364.07
IUPAC Name2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene
SMILESCCOc1ccccc1OCCCOc1ccc(C)cc1Br
InChIInChI=1S/C18H21BrO3/c1-3-20-17-7-4-5-8-18(17)22-12-6-11-21-16-10-9-14(2)13-15(16)19/h4-5,7-10,13H,3,6,11-12H2,1-2H3
InChIKeyQWKUGBWTLYFYME-UHFFFAOYSA-N
XLogP5.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 55.00
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 2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene?
The IUPAC name of 2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene (CID 2283350) is 2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene?
The canonical SMILES for 2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene is CCOc1ccccc1OCCCOc1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene?
The InChIKey is QWKUGBWTLYFYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO3/c1-3-20-17-7-4-5-8-18(17)22-12-6-11-21-16-10-9-14(2)13-15(16)19/h4-5,7-10,13H,3,6,11-12H2,1-2H3.
What are the key properties of 2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene?
2-bromo-1-[3-(2-ethoxyphenoxy)propoxy]-4-methylbenzene has a molecular weight of 365.27 g/mol, XLogP of 5.00, 8 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-ethoxyphenoxy)propoxy]-4-methylbenzene is sourced from PubChem (CID 2283350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).