(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid

C10H11BrO3 — CID 42316822

IUPAC(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
SMILESCc1cc(Br)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C10H11BrO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeySFQXCTBXCLEXQM-ZETCQYMHSA-N
MW259.10 g/mol
LogP2.61
Rot. Bonds3

About (2S)-2-(4-bromo-2-methylphenoxy)propanoic acid

(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid (PubChem CID 42316822) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
PubChem CID42316822
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
SMILESCc1cc(Br)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C10H11BrO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeySFQXCTBXCLEXQM-ZETCQYMHSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-iodo-2-methylphenoxy)propanoic acid
CID 152974342
(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid
CID 103548018
2-(4-bromo-2-methylphenoxy)propanethioamide
CID 63216923
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
2-(4-acetyloxy-2-methylphenoxy)propanoic acid
CID 170549700
2-[4-bromo-2-[(E)-2-bromoethenyl]phenoxy]propanoic acid
CID 138686194
2-(5-bromo-2-formylphenoxy)propanoic acid
CID 175669416
2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 55163269
2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 71089254
2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid
CID 138683968

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-methylphenoxy)propanoic acid?
The IUPAC name of (2S)-2-(4-bromo-2-methylphenoxy)propanoic acid (CID 42316822) is (2S)-2-(4-bromo-2-methylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-2-(4-bromo-2-methylphenoxy)propanoic acid?
The canonical SMILES for (2S)-2-(4-bromo-2-methylphenoxy)propanoic acid is Cc1cc(Br)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(4-bromo-2-methylphenoxy)propanoic acid?
The InChIKey is SFQXCTBXCLEXQM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-methylphenoxy)propanoic acid?
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid has a molecular weight of 259.10 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-methylphenoxy)propanoic acid is sourced from PubChem (CID 42316822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).