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

C14H15ClFNO5 — CID 155413638

IUPAC2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid
SMILESCCOC1CON=C1c1cc(Cl)c(F)cc1OC(C)C(=O)O
InChIInChI=1S/C14H15ClFNO5/c1-3-20-12-6-21-17-13(12)8-4-9(15)10(16)5-11(8)22-7(2)14(18)19/h4-5,7,12H,3,6H2,1-2H3,(H,18,19)
InChIKeyWNXPDJUWTJHSGL-UHFFFAOYSA-N
MW331.73 g/mol
LogP2.47
Rot. Bonds6

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

2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid (PubChem CID 155413638) has the molecular formula C14H15ClFNO5 and a molecular weight of 331.73 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid
PubChem CID155413638
Molecular FormulaC14H15ClFNO5
Molecular Weight331.73 g/mol
Exact Mass331.06
IUPAC Name2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid
SMILESCCOC1CON=C1c1cc(Cl)c(F)cc1OC(C)C(=O)O
InChIInChI=1S/C14H15ClFNO5/c1-3-20-12-6-21-17-13(12)8-4-9(15)10(16)5-11(8)22-7(2)14(18)19/h4-5,7,12H,3,6H2,1-2H3,(H,18,19)
InChIKeyWNXPDJUWTJHSGL-UHFFFAOYSA-N
XLogP2.47
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoate
CID 155744280
(2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4,5-dichlorophenoxy]propanoic acid
CID 155414370
tert-butyl 2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
CID 175201392
tert-butyl (2S)-2-[2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-4-chloro-5-fluorophenoxy]propanoate
CID 155744272
ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
CID 155744337
2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]propanoic acid
CID 138683992
tert-butyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetate
CID 175208654
ethyl (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]-3-cyclopropylpropanoate
CID 155744285
methyl (2S)-2-[2-[(4S)-4-butoxy-4,5-dihydro-1,2-oxazol-3-yl]-4-chlorophenoxy]butanoate
CID 175206538
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
2-(2-chloro-5-fluorophenoxy)propanoic acid
CID 126975852

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid (CID 155413638) is 2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid is CCOC1CON=C1c1cc(Cl)c(F)cc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid?
The InChIKey is WNXPDJUWTJHSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO5/c1-3-20-12-6-21-17-13(12)8-4-9(15)10(16)5-11(8)22-7(2)14(18)19/h4-5,7,12H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid?
2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid has a molecular weight of 331.73 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid is sourced from PubChem (CID 155413638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).