3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid

C13H17ClO4 — CID 79624025

IUPAC3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(O)c1cc(Cl)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H17ClO4/c1-8(15)10-6-9(14)4-5-11(10)18-7-13(2,3)12(16)17/h4-6,8,15H,7H2,1-3H3,(H,16,17)
InChIKeyIJVUJGVVARRYGQ-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.88
Rot. Bonds5

About 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid

3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79624025) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
PubChem CID79624025
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(O)c1cc(Cl)ccc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H17ClO4/c1-8(15)10-6-9(14)4-5-11(10)18-7-13(2,3)12(16)17/h4-6,8,15H,7H2,1-3H3,(H,16,17)
InChIKeyIJVUJGVVARRYGQ-UHFFFAOYSA-N
XLogP2.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic 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

methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate
CID 79624639
3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
CID 79623384
(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
CID 78931515
3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624742
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 113389676
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentan-3-ylacetamide
CID 63364503
3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79630091
3-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79629896
1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol
CID 114249646
2,2-dimethyl-3-(2-propan-2-ylphenoxy)propanoic acid
CID 20986649

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid (CID 79624025) is 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid is CC(O)c1cc(Cl)ccc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is IJVUJGVVARRYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-8(15)10-6-9(14)4-5-11(10)18-7-13(2,3)12(16)17/h4-6,8,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid?
3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 272.73 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).