(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid

C12H15ClO3 — CID 40579734

IUPAC(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
SMILESCC[C@H](Oc1cc(C)c(Cl)c(C)c1)C(=O)O
InChIInChI=1S/C12H15ClO3/c1-4-10(12(14)15)16-9-5-7(2)11(13)8(3)6-9/h5-6,10H,4H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeySBQVJRJGCJTRLY-JTQLQIEISA-N
MW242.70 g/mol
LogP3.20
Rot. Bonds4

About (2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid

(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid (PubChem CID 40579734) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
PubChem CID40579734
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
SMILESCC[C@H](Oc1cc(C)c(Cl)c(C)c1)C(=O)O
InChIInChI=1S/C12H15ClO3/c1-4-10(12(14)15)16-9-5-7(2)11(13)8(3)6-9/h5-6,10H,4H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeySBQVJRJGCJTRLY-JTQLQIEISA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-methylbutanamide
CID 13232221
2-(4-chloro-3,5-dimethylphenoxy)-2-fluoroacetic acid
CID 79357786
2-(3-methylphenoxy)butanoic acid
CID 4778922
(2R)-2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]butanoic acid
CID 6938805
2-(4-chloro-3,5-dimethylphenoxy)-N-(1-ethylpiperidin-4-yl)butanamide
CID 25236012
(2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid
CID 142781477
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid?
The IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid (CID 40579734) is (2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid.
What is the SMILES notation for (2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid?
The canonical SMILES for (2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid is CC[C@H](Oc1cc(C)c(Cl)c(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid?
The InChIKey is SBQVJRJGCJTRLY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClO3/c1-4-10(12(14)15)16-9-5-7(2)11(13)8(3)6-9/h5-6,10H,4H2,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid?
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid has a molecular weight of 242.70 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid is sourced from PubChem (CID 40579734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).