3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid

C13H11BrFNO4 — CID 87260755

IUPAC3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid
SMILESCOc1ccc(-c2noc(CC(F)C(=O)O)c2Br)cc1
InChIInChI=1S/C13H11BrFNO4/c1-19-8-4-2-7(3-5-8)12-11(14)10(20-16-12)6-9(15)13(17)18/h2-5,9H,6H2,1H3,(H,17,18)
InChIKeyLSADZUHPDRVPTB-UHFFFAOYSA-N
MW344.14 g/mol
LogP3.08
Rot. Bonds5

About 3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid

3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid (PubChem CID 87260755) has the molecular formula C13H11BrFNO4 and a molecular weight of 344.14 g/mol. Its IUPAC name is 3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid
PubChem CID87260755
Molecular FormulaC13H11BrFNO4
Molecular Weight344.14 g/mol
Exact Mass342.99
IUPAC Name3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid
SMILESCOc1ccc(-c2noc(CC(F)C(=O)O)c2Br)cc1
InChIInChI=1S/C13H11BrFNO4/c1-19-8-4-2-7(3-5-8)12-11(14)10(20-16-12)6-9(15)13(17)18/h2-5,9H,6H2,1H3,(H,17,18)
InChIKeyLSADZUHPDRVPTB-UHFFFAOYSA-N
XLogP3.08
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one
CID 90334997
2-iodo-N-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
CID 13362982
3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 25249929
3-(4-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 42281960
N,N-diethyl-4-[(1S)-1-hydroxyethyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 100629454
2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
N,N-diethyl-4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 162958472
2-chloro-N-[3-(4-methoxyphenyl)-4-methyl-1,2-oxazol-5-yl]acetamide
CID 13362983
2-[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 3061216
N-[[(2-aminoacetyl)amino]methyl]-2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetamide
CID 155773356
5-(1-acetamidoethyl)-3-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 163062920
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-phenylacetamide
CID 6625938

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid?
The IUPAC name of 3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid (CID 87260755) is 3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid is COc1ccc(-c2noc(CC(F)C(=O)O)c2Br)cc1.
What is the InChIKey of 3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid?
The InChIKey is LSADZUHPDRVPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO4/c1-19-8-4-2-7(3-5-8)12-11(14)10(20-16-12)6-9(15)13(17)18/h2-5,9H,6H2,1H3,(H,17,18).
What are the key properties of 3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid?
3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid has a molecular weight of 344.14 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid is sourced from PubChem (CID 87260755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).