4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid

C16H21BrO5 — CID 118496621

IUPAC4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
SMILESCc1cc(C(=O)O)c(C)c(OCCOC2CCCCO2)c1Br
InChIInChI=1S/C16H21BrO5/c1-10-9-12(16(18)19)11(2)15(14(10)17)22-8-7-21-13-5-3-4-6-20-13/h9,13H,3-8H2,1-2H3,(H,18,19)
InChIKeyMZWDFDUDYXZEHX-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.69
Rot. Bonds6

About 4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid

4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid (PubChem CID 118496621) has the molecular formula C16H21BrO5 and a molecular weight of 373.24 g/mol. Its IUPAC name is 4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
PubChem CID118496621
Molecular FormulaC16H21BrO5
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
SMILESCc1cc(C(=O)O)c(C)c(OCCOC2CCCCO2)c1Br
InChIInChI=1S/C16H21BrO5/c1-10-9-12(16(18)19)11(2)15(14(10)17)22-8-7-21-13-5-3-4-6-20-13/h9,13H,3-8H2,1-2H3,(H,18,19)
InChIKeyMZWDFDUDYXZEHX-UHFFFAOYSA-N
XLogP3.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid
CID 122573168
2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 159076338
4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide
CID 90408011
2-bromo-3-methyl-5-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 178150765
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one
CID 162753628
3,4-dimethyl-6-[2-[(2R)-oxan-2-yl]oxyethoxy]pyridazine
CID 99799558
2-(2-phenoxyethoxy)oxane
CID 11736193
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 57324450

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid?
The IUPAC name of 4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid (CID 118496621) is 4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid?
The canonical SMILES for 4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid is Cc1cc(C(=O)O)c(C)c(OCCOC2CCCCO2)c1Br.
What is the InChIKey of 4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid?
The InChIKey is MZWDFDUDYXZEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO5/c1-10-9-12(16(18)19)11(2)15(14(10)17)22-8-7-21-13-5-3-4-6-20-13/h9,13H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid?
4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid has a molecular weight of 373.24 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid is sourced from PubChem (CID 118496621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).