3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid

C17H17BrO3 — CID 82789766

IUPAC3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
SMILESCCC(C)c1ccccc1Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C17H17BrO3/c1-3-11(2)13-6-4-5-7-15(13)21-16-9-8-12(17(19)20)10-14(16)18/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyFZJHCDZCEOATLU-UHFFFAOYSA-N
MW349.22 g/mol
LogP5.45
Rot. Bonds5

About 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid

3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid (PubChem CID 82789766) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
PubChem CID82789766
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
SMILESCCC(C)c1ccccc1Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C17H17BrO3/c1-3-11(2)13-6-4-5-7-15(13)21-16-9-8-12(17(19)20)10-14(16)18/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyFZJHCDZCEOATLU-UHFFFAOYSA-N
XLogP5.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.22
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 63541744
3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid
CID 82801751
1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 82959280
3-acetyloxy-4-butan-2-ylbenzoic acid
CID 167317141
3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid
CID 107661525
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854377
(1R)-1-[2-(2-butan-2-ylphenoxy)-5-fluorophenyl]ethanol
CID 63541276
[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine
CID 114889865
4-(2-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 43658062
4-(2-butan-2-ylphenoxy)pyridine-2-carboxylic acid
CID 43326012

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid (CID 82789766) is 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid is CCC(C)c1ccccc1Oc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid?
The InChIKey is FZJHCDZCEOATLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-3-11(2)13-6-4-5-7-15(13)21-16-9-8-12(17(19)20)10-14(16)18/h4-11H,3H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid?
3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid has a molecular weight of 349.22 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid is sourced from PubChem (CID 82789766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).