(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid

C13H12ClNO4 — CID 138684075

IUPAC(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid
SMILESCC[C@H](Oc1ccc(Cl)cc1-c1ccno1)C(=O)O
InChIInChI=1S/C13H12ClNO4/c1-2-10(13(16)17)18-11-4-3-8(14)7-9(11)12-5-6-15-19-12/h3-7,10H,2H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyGDBTXBYRFBTPSO-JTQLQIEISA-N
MW281.69 g/mol
LogP3.24
Rot. Bonds5

About (2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid

(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid (PubChem CID 138684075) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid
PubChem CID138684075
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid
SMILESCC[C@H](Oc1ccc(Cl)cc1-c1ccno1)C(=O)O
InChIInChI=1S/C13H12ClNO4/c1-2-10(13(16)17)18-11-4-3-8(14)7-9(11)12-5-6-15-19-12/h3-7,10H,2H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyGDBTXBYRFBTPSO-JTQLQIEISA-N
XLogP3.24
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
CID 138684066
(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
CID 138683986
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
CID 64661973
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
CID 64668129
2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
CID 175204416
2-[4-bromo-5-fluoro-2-(1,2-oxazol-5-yl)phenoxy]propanoic acid
CID 138683950
2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid
CID 64661993
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid (CID 138684075) is (2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid is CC[C@H](Oc1ccc(Cl)cc1-c1ccno1)C(=O)O.
What is the InChIKey of (2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid?
The InChIKey is GDBTXBYRFBTPSO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-2-10(13(16)17)18-11-4-3-8(14)7-9(11)12-5-6-15-19-12/h3-7,10H,2H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid?
(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid has a molecular weight of 281.69 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid is sourced from PubChem (CID 138684075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).