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

C23H25ClFNO4 — CID 3456761

IUPAC5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCCCCCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H25ClFNO4/c1-2-3-4-5-20-14-23(22(27)28,30-26-20)21(17-8-10-18(24)11-9-17)29-15-16-6-12-19(25)13-7-16/h6-13,21H,2-5,14-15H2,1H3,(H,27,28)
InChIKeyCFRZSOVNSNYBIF-UHFFFAOYSA-N
MW433.91 g/mol
LogP5.92
Rot. Bonds10

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

5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 3456761) has the molecular formula C23H25ClFNO4 and a molecular weight of 433.91 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID3456761
Molecular FormulaC23H25ClFNO4
Molecular Weight433.91 g/mol
Exact Mass433.15
IUPAC Name5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCCCCCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H25ClFNO4/c1-2-3-4-5-20-14-23(22(27)28,30-26-20)21(17-8-10-18(24)11-9-17)29-15-16-6-12-19(25)13-7-16/h6-13,21H,2-5,14-15H2,1H3,(H,27,28)
InChIKeyCFRZSOVNSNYBIF-UHFFFAOYSA-N
XLogP5.92
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.91
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid (CID 3456761) is 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid is CCCCCC1=NOC(C(=O)O)(C(OCc2ccc(F)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is CFRZSOVNSNYBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFNO4/c1-2-3-4-5-20-14-23(22(27)28,30-26-20)21(17-8-10-18(24)11-9-17)29-15-16-6-12-19(25)13-7-16/h6-13,21H,2-5,14-15H2,1H3,(H,27,28).
What are the key properties of 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid?
5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 433.91 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 3456761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).