5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one

C23H18F4N2O4 — CID 22261571

IUPAC5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NC(Cc2cccc(OC(F)(F)C(F)F)c2)C(c2ccc(Oc3ccccc3)cn2)O1
InChIInChI=1S/C23H18F4N2O4/c24-21(25)23(26,27)33-16-8-4-5-14(11-16)12-19-20(32-22(30)29-19)18-10-9-17(13-28-18)31-15-6-2-1-3-7-15/h1-11,13,19-21H,12H2,(H,29,30)
InChIKeyBICSOKCNNOEIJX-UHFFFAOYSA-N
MW462.40 g/mol
LogP5.50
Rot. Bonds8

About 5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one

5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 22261571) has the molecular formula C23H18F4N2O4 and a molecular weight of 462.40 g/mol. Its IUPAC name is 5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID22261571
Molecular FormulaC23H18F4N2O4
Molecular Weight462.40 g/mol
Exact Mass462.12
IUPAC Name5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NC(Cc2cccc(OC(F)(F)C(F)F)c2)C(c2ccc(Oc3ccccc3)cn2)O1
InChIInChI=1S/C23H18F4N2O4/c24-21(25)23(26,27)33-16-8-4-5-14(11-16)12-19-20(32-22(30)29-19)18-10-9-17(13-28-18)31-15-6-2-1-3-7-15/h1-11,13,19-21H,12H2,(H,29,30)
InChIKeyBICSOKCNNOEIJX-UHFFFAOYSA-N
XLogP5.50
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one (CID 22261571) is 5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one is O=C1NC(Cc2cccc(OC(F)(F)C(F)F)c2)C(c2ccc(Oc3ccccc3)cn2)O1.
What is the InChIKey of 5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is BICSOKCNNOEIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O4/c24-21(25)23(26,27)33-16-8-4-5-14(11-16)12-19-20(32-22(30)29-19)18-10-9-17(13-28-18)31-15-6-2-1-3-7-15/h1-11,13,19-21H,12H2,(H,29,30).
What are the key properties of 5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 462.40 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-phenoxy-2-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22261571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).