3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane

C13H19BrO3 — CID 144562870

IUPAC3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
SMILESCC.Cc1cc(OCCC(=O)O)cc(C)c1Br
InChIInChI=1S/C11H13BrO3.C2H6/c1-7-5-9(6-8(2)11(7)12)15-4-3-10(13)14;1-2/h5-6H,3-4H2,1-2H3,(H,13,14);1-2H3
InChIKeyQVMALERJHJYMND-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.95
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane

3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane (PubChem CID 144562870) has the molecular formula C13H19BrO3 and a molecular weight of 303.20 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
PubChem CID144562870
Molecular FormulaC13H19BrO3
Molecular Weight303.20 g/mol
Exact Mass302.05
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
SMILESCC.Cc1cc(OCCC(=O)O)cc(C)c1Br
InChIInChI=1S/C11H13BrO3.C2H6/c1-7-5-9(6-8(2)11(7)12)15-4-3-10(13)14;1-2/h5-6H,3-4H2,1-2H3,(H,13,14);1-2H3
InChIKeyQVMALERJHJYMND-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane 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-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid
CID 158348793
3-(4-bromo-3,5-dimethylphenoxy)propanamide
CID 107723524
hydrazinyl 3-(4-bromo-3,5-dimethylphenoxy)propanoate
CID 107726871
3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one
CID 123166469
3-(4-bromo-3,5-dimethylphenoxy)-N-cyclopropylpropanamide
CID 107723835
4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid
CID 107722381
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
2-bromo-1,3-dimethyl-5-(3,3,3-trifluoropropoxy)benzene
CID 107723472
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol
CID 161443652
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 107722369

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane (CID 144562870) is 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane is CC.Cc1cc(OCCC(=O)O)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane?
The InChIKey is QVMALERJHJYMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3.C2H6/c1-7-5-9(6-8(2)11(7)12)15-4-3-10(13)14;1-2/h5-6H,3-4H2,1-2H3,(H,13,14);1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane?
3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane has a molecular weight of 303.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane is sourced from PubChem (CID 144562870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).