5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid

C24H23F4NO5 — CID 22398593

IUPAC5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1onc(-c2ccccc2)c1C(=O)O)C(F)(F)F
InChIInChI=1S/C24H23F4NO5/c1-22(2,16-11-15(25)9-10-17(16)33-3)13-23(32,24(26,27)28)12-18-19(21(30)31)20(29-34-18)14-7-5-4-6-8-14/h4-11,32H,12-13H2,1-3H3,(H,30,31)
InChIKeyHXXAQYJONIHZTG-UHFFFAOYSA-N
MW481.44 g/mol
LogP5.39
Rot. Bonds8

About 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid

5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid (PubChem CID 22398593) has the molecular formula C24H23F4NO5 and a molecular weight of 481.44 g/mol. Its IUPAC name is 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
PubChem CID22398593
Molecular FormulaC24H23F4NO5
Molecular Weight481.44 g/mol
Exact Mass481.15
IUPAC Name5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1onc(-c2ccccc2)c1C(=O)O)C(F)(F)F
InChIInChI=1S/C24H23F4NO5/c1-22(2,16-11-15(25)9-10-17(16)33-3)13-23(32,24(26,27)28)12-18-19(21(30)31)20(29-34-18)14-7-5-4-6-8-14/h4-11,32H,12-13H2,1-3H3,(H,30,31)
InChIKeyHXXAQYJONIHZTG-UHFFFAOYSA-N
XLogP5.39
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid (CID 22398593) is 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1onc(-c2ccccc2)c1C(=O)O)C(F)(F)F.
What is the InChIKey of 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is HXXAQYJONIHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO5/c1-22(2,16-11-15(25)9-10-17(16)33-3)13-23(32,24(26,27)28)12-18-19(21(30)31)20(29-34-18)14-7-5-4-6-8-14/h4-11,32H,12-13H2,1-3H3,(H,30,31).
What are the key properties of 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid?
5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 481.44 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3-phenyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 22398593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).