2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid

C16H19BrFNO5 — CID 155414378

IUPAC2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid
SMILESCCCCOC1CON=C1c1cc(Br)c(F)cc1OC(C)C(=O)O
InChIInChI=1S/C16H19BrFNO5/c1-3-4-5-22-14-8-23-19-15(14)10-6-11(17)12(18)7-13(10)24-9(2)16(20)21/h6-7,9,14H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyQUPGBDJNJDLWJX-UHFFFAOYSA-N
MW404.23 g/mol
LogP3.36
Rot. Bonds8

About 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid

2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid (PubChem CID 155414378) has the molecular formula C16H19BrFNO5 and a molecular weight of 404.23 g/mol. Its IUPAC name is 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid
PubChem CID155414378
Molecular FormulaC16H19BrFNO5
Molecular Weight404.23 g/mol
Exact Mass403.04
IUPAC Name2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid
SMILESCCCCOC1CON=C1c1cc(Br)c(F)cc1OC(C)C(=O)O
InChIInChI=1S/C16H19BrFNO5/c1-3-4-5-22-14-8-23-19-15(14)10-6-11(17)12(18)7-13(10)24-9(2)16(20)21/h6-7,9,14H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyQUPGBDJNJDLWJX-UHFFFAOYSA-N
XLogP3.36
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid (CID 155414378) is 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid is CCCCOC1CON=C1c1cc(Br)c(F)cc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid?
The InChIKey is QUPGBDJNJDLWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO5/c1-3-4-5-22-14-8-23-19-15(14)10-6-11(17)12(18)7-13(10)24-9(2)16(20)21/h6-7,9,14H,3-5,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid?
2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid has a molecular weight of 404.23 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid is sourced from PubChem (CID 155414378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).