3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid

C22H23ClFNO4 — CID 3456758

IUPAC3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCCCCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H23ClFNO4/c1-2-3-4-19-13-22(21(26)27,29-25-19)20(16-7-9-17(23)10-8-16)28-14-15-5-11-18(24)12-6-15/h5-12,20H,2-4,13-14H2,1H3,(H,26,27)
InChIKeyQTJJUKLZPIRFTG-UHFFFAOYSA-N
MW419.88 g/mol
LogP5.53
Rot. Bonds9

About 3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid

3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 3456758) has the molecular formula C22H23ClFNO4 and a molecular weight of 419.88 g/mol. Its IUPAC name is 3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid
PubChem CID3456758
Molecular FormulaC22H23ClFNO4
Molecular Weight419.88 g/mol
Exact Mass419.13
IUPAC Name3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCCCCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H23ClFNO4/c1-2-3-4-19-13-22(21(26)27,29-25-19)20(16-7-9-17(23)10-8-16)28-14-15-5-11-18(24)12-6-15/h5-12,20H,2-4,13-14H2,1H3,(H,26,27)
InChIKeyQTJJUKLZPIRFTG-UHFFFAOYSA-N
XLogP5.53
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid (CID 3456758) is 3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid is CCCCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is QTJJUKLZPIRFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO4/c1-2-3-4-19-13-22(21(26)27,29-25-19)20(16-7-9-17(23)10-8-16)28-14-15-5-11-18(24)12-6-15/h5-12,20H,2-4,13-14H2,1H3,(H,26,27).
What are the key properties of 3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid?
3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 419.88 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 3456758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).