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

C25H21F4NO4 — CID 22261541

IUPAC5-(3-phenylmethoxyphenyl)-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(c2cccc(OCc3ccccc3)c2)O1
InChIInChI=1S/C25H21F4NO4/c26-23(27)25(28,29)34-20-11-4-8-17(12-20)13-21-22(33-24(31)30-21)18-9-5-10-19(14-18)32-15-16-6-2-1-3-7-16/h1-12,14,21-23H,13,15H2,(H,30,31)
InChIKeyXCLKGWZCVRTTHL-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.89
Rot. Bonds9

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

5-(3-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 22261541) has the molecular formula C25H21F4NO4 and a molecular weight of 475.44 g/mol. Its IUPAC name is 5-(3-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(3-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID22261541
Molecular FormulaC25H21F4NO4
Molecular Weight475.44 g/mol
Exact Mass475.14
IUPAC Name5-(3-phenylmethoxyphenyl)-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(c2cccc(OCc3ccccc3)c2)O1
InChIInChI=1S/C25H21F4NO4/c26-23(27)25(28,29)34-20-11-4-8-17(12-20)13-21-22(33-24(31)30-21)18-9-5-10-19(14-18)32-15-16-6-2-1-3-7-16/h1-12,14,21-23H,13,15H2,(H,30,31)
InChIKeyXCLKGWZCVRTTHL-UHFFFAOYSA-N
XLogP5.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(3-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one (CID 22261541) is 5-(3-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(3-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(3-phenylmethoxyphenyl)-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(c2cccc(OCc3ccccc3)c2)O1.
What is the InChIKey of 5-(3-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is XCLKGWZCVRTTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO4/c26-23(27)25(28,29)34-20-11-4-8-17(12-20)13-21-22(33-24(31)30-21)18-9-5-10-19(14-18)32-15-16-6-2-1-3-7-16/h1-12,14,21-23H,13,15H2,(H,30,31).
What are the key properties of 5-(3-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
5-(3-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 475.44 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylmethoxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22261541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).