2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid

C15H16BrNO4 — CID 138684043

IUPAC2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(Br)cc1-c1cc(C(C)C)no1)C(=O)O
InChIInChI=1S/C15H16BrNO4/c1-8(2)12-7-14(21-17-12)11-6-10(16)4-5-13(11)20-9(3)15(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyHODWWESZVROYKS-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.08
Rot. Bonds5

About 2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid

2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid (PubChem CID 138684043) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid
PubChem CID138684043
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(Br)cc1-c1cc(C(C)C)no1)C(=O)O
InChIInChI=1S/C15H16BrNO4/c1-8(2)12-7-14(21-17-12)11-6-10(16)4-5-13(11)20-9(3)15(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyHODWWESZVROYKS-UHFFFAOYSA-N
XLogP4.08
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-2-(thiadiazol-4-yl)phenoxy]propanoic acid
CID 138683968
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
5-bromo-3-(3-propan-2-yl-1,2-oxazol-5-yl)pyridin-2-amine
CID 118469993
2-[4-bromo-2-[(E)-2-bromoethenyl]phenoxy]propanoic acid
CID 138686194
(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
CID 138683986
2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
CID 169397511
2-(5-bromo-2-formylphenoxy)propanoic acid
CID 175669416
2-[4-bromo-5-fluoro-2-(1,2-oxazol-5-yl)phenoxy]propanoic acid
CID 138683950
(2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid
CID 42207548
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117496616
2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid
CID 67240401

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid (CID 138684043) is 2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid is CC(Oc1ccc(Br)cc1-c1cc(C(C)C)no1)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid?
The InChIKey is HODWWESZVROYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-8(2)12-7-14(21-17-12)11-6-10(16)4-5-13(11)20-9(3)15(18)19/h4-9H,1-3H3,(H,18,19).
What are the key properties of 2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid?
2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid has a molecular weight of 354.20 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid is sourced from PubChem (CID 138684043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).