3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid

C17H17BrO4 — CID 22681269

IUPAC3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid
SMILESCc1cc(C)c(OCCOc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C17H17BrO4/c1-11-8-12(2)16(15(18)9-11)22-7-6-21-14-5-3-4-13(10-14)17(19)20/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)
InChIKeyBIPIRBMZQWQFGA-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.22
Rot. Bonds6

About 3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid

3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid (PubChem CID 22681269) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is 3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid
PubChem CID22681269
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid
SMILESCc1cc(C)c(OCCOc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C17H17BrO4/c1-11-8-12(2)16(15(18)9-11)22-7-6-21-14-5-3-4-13(10-14)17(19)20/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)
InChIKeyBIPIRBMZQWQFGA-UHFFFAOYSA-N
XLogP4.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,3,6-trimethylphenoxy)ethoxy]benzoic acid
CID 20991592
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid
CID 83231309
3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
CID 103239501
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730
3-(2-bromo-4-methylphenoxy)benzoic acid
CID 63941894
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992717
bromobenzene;3-ethoxybenzoic acid
CID 174626248
3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline
CID 54853009
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
CID 18784841
3-[2-[4-[(4-methylphenyl)carbamoyl]phenoxy]ethoxy]benzoic acid
CID 22680537

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid (CID 22681269) is 3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid is Cc1cc(C)c(OCCOc2cccc(C(=O)O)c2)c(Br)c1.
What is the InChIKey of 3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid?
The InChIKey is BIPIRBMZQWQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-11-8-12(2)16(15(18)9-11)22-7-6-21-14-5-3-4-13(10-14)17(19)20/h3-5,8-10H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid?
3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid has a molecular weight of 365.22 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 22681269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).