(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid

C12H15BrO3 — CID 107722370

IUPAC(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid
SMILESCc1cc(O[C@@H](C)CC(=O)O)cc(C)c1Br
InChIInChI=1S/C12H15BrO3/c1-7-4-10(5-8(2)12(7)13)16-9(3)6-11(14)15/h4-5,9H,6H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyUZKLQKZUFSJMSH-VIFPVBQESA-N
MW287.15 g/mol
LogP3.31
Rot. Bonds4

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

(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid (PubChem CID 107722370) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is (3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid
PubChem CID107722370
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid
SMILESCc1cc(O[C@@H](C)CC(=O)O)cc(C)c1Br
InChIInChI=1S/C12H15BrO3/c1-7-4-10(5-8(2)12(7)13)16-9(3)6-11(14)15/h4-5,9H,6H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyUZKLQKZUFSJMSH-VIFPVBQESA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid
CID 107722381
(3R)-3-(4-bromo-2-methylphenoxy)butanoic acid
CID 103548018
(3R)-3-(2,6-dibromophenoxy)butanoic acid
CID 103547748
(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
CID 103548042
(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid
CID 103547877
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
CID 103548086
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
3-(4-ethylphenoxy)butanoic acid
CID 43535961
(3R)-3-(2,3,5,6-tetrafluorophenoxy)butanoic acid
CID 103548238
3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid?
The IUPAC name of (3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid (CID 107722370) is (3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid.
What is the SMILES notation for (3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid?
The canonical SMILES for (3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid is Cc1cc(O[C@@H](C)CC(=O)O)cc(C)c1Br.
What is the InChIKey of (3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid?
The InChIKey is UZKLQKZUFSJMSH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7-4-10(5-8(2)12(7)13)16-9(3)6-11(14)15/h4-5,9H,6H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid?
(3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromo-3,5-dimethylphenoxy)butanoic acid is sourced from PubChem (CID 107722370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).