4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid

C16H15BrO3 — CID 43364865

IUPAC4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1ccccc1Oc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C16H15BrO3/c1-10(2)12-5-3-4-6-14(12)20-15-9-11(17)7-8-13(15)16(18)19/h3-10H,1-2H3,(H,18,19)
InChIKeyWTBDJKOZNRSWKS-UHFFFAOYSA-N
MW335.20 g/mol
LogP5.06
Rot. Bonds4

About 4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid

4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid (PubChem CID 43364865) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
PubChem CID43364865
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1ccccc1Oc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C16H15BrO3/c1-10(2)12-5-3-4-6-14(12)20-15-9-11(17)7-8-13(15)16(18)19/h3-10H,1-2H3,(H,18,19)
InChIKeyWTBDJKOZNRSWKS-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.20
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2-(2-propan-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

5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649
5-chloro-2-(2-propan-2-ylphenoxy)benzoic acid
CID 63460702
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
2-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 115402255
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 82976372
4-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-3-carboxylic acid
CID 115401714
4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102987538
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
CID 82956259
4-bromo-2-(3-methylphenoxy)benzoic acid
CID 43364853
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid (CID 43364865) is 4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid is CC(C)c1ccccc1Oc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid?
The InChIKey is WTBDJKOZNRSWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-10(2)12-5-3-4-6-14(12)20-15-9-11(17)7-8-13(15)16(18)19/h3-10H,1-2H3,(H,18,19).
What are the key properties of 4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid?
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid has a molecular weight of 335.20 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid is sourced from PubChem (CID 43364865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).