5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid

C20H15ClF5NO4 — CID 22262325

IUPAC5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESO=C(O)N1C(=O)OC(c2cccc(Cl)c2)C1Cc1ccc(CC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H15ClF5NO4/c21-14-3-1-2-13(9-14)16-15(27(17(28)29)18(30)31-16)8-11-4-6-12(7-5-11)10-19(22,23)20(24,25)26/h1-7,9,15-16H,8,10H2,(H,28,29)
InChIKeyLBIDZSMYESSKGG-UHFFFAOYSA-N
MW463.79 g/mol
LogP5.86
Rot. Bonds5

About 5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid

5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 22262325) has the molecular formula C20H15ClF5NO4 and a molecular weight of 463.79 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
PubChem CID22262325
Molecular FormulaC20H15ClF5NO4
Molecular Weight463.79 g/mol
Exact Mass463.06
IUPAC Name5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESO=C(O)N1C(=O)OC(c2cccc(Cl)c2)C1Cc1ccc(CC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H15ClF5NO4/c21-14-3-1-2-13(9-14)16-15(27(17(28)29)18(30)31-16)8-11-4-6-12(7-5-11)10-19(22,23)20(24,25)26/h1-7,9,15-16H,8,10H2,(H,28,29)
InChIKeyLBIDZSMYESSKGG-UHFFFAOYSA-N
XLogP5.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.79
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid (CID 22262325) is 5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid is O=C(O)N1C(=O)OC(c2cccc(Cl)c2)C1Cc1ccc(CC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is LBIDZSMYESSKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF5NO4/c21-14-3-1-2-13(9-14)16-15(27(17(28)29)18(30)31-16)8-11-4-6-12(7-5-11)10-19(22,23)20(24,25)26/h1-7,9,15-16H,8,10H2,(H,28,29).
What are the key properties of 5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 463.79 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-oxo-4-[[4-(2,2,3,3,3-pentafluoropropyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 22262325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).