4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane

C44H32F4N2O3S — CID 145233718

IUPAC4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane
SMILESCC.Fc1cccc(-c2nc(/C=C/c3ccco3)oc2-c2cccc(F)c2)c1.Fc1cccc(-c2nc(/C=C/c3ccsc3)oc2-c2cccc(F)c2)c1
InChIInChI=1S/C21H13F2NO2.C21H13F2NOS.C2H6/c22-16-6-1-4-14(12-16)20-21(15-5-2-7-17(23)13-15)26-19(24-20)10-9-18-8-3-11-25-18;22-17-5-1-3-15(11-17)20-21(16-4-2-6-18(23)12-16)25-19(24-20)8-7-14-9-10-26-13-14;1-2/h2*1-13H;1-2H3/b10-9+;8-7+;
InChIKeyYIMGAXSKTSLCMJ-QNJDOWGJSA-N
MW744.81 g/mol
LogP13.60
Rot. Bonds8

About 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane

4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane (PubChem CID 145233718) has the molecular formula C44H32F4N2O3S and a molecular weight of 744.81 g/mol. Its IUPAC name is 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane.

Molecular Properties

Compound Name4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane
PubChem CID145233718
Molecular FormulaC44H32F4N2O3S
Molecular Weight744.81 g/mol
Exact Mass744.21
IUPAC Name4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane
SMILESCC.Fc1cccc(-c2nc(/C=C/c3ccco3)oc2-c2cccc(F)c2)c1.Fc1cccc(-c2nc(/C=C/c3ccsc3)oc2-c2cccc(F)c2)c1
InChIInChI=1S/C21H13F2NO2.C21H13F2NOS.C2H6/c22-16-6-1-4-14(12-16)20-21(15-5-2-7-17(23)13-15)26-19(24-20)10-9-18-8-3-11-25-18;22-17-5-1-3-15(11-17)20-21(16-4-2-6-18(23)12-16)25-19(24-20)8-7-14-9-10-26-13-14;1-2/h2*1-13H;1-2H3/b10-9+;8-7+;
InChIKeyYIMGAXSKTSLCMJ-QNJDOWGJSA-N
XLogP13.60
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.81
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane?
The IUPAC name of 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane (CID 145233718) is 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane.
What is the SMILES notation for 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane?
The canonical SMILES for 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane is CC.Fc1cccc(-c2nc(/C=C/c3ccco3)oc2-c2cccc(F)c2)c1.Fc1cccc(-c2nc(/C=C/c3ccsc3)oc2-c2cccc(F)c2)c1.
What is the InChIKey of 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane?
The InChIKey is YIMGAXSKTSLCMJ-QNJDOWGJSA-N. The full InChI is InChI=1S/C21H13F2NO2.C21H13F2NOS.C2H6/c22-16-6-1-4-14(12-16)20-21(15-5-2-7-17(23)13-15)26-19(24-20)10-9-18-8-3-11-25-18;22-17-5-1-3-15(11-17)20-21(16-4-2-6-18(23)12-16)25-19(24-20)8-7-14-9-10-26-13-14;1-2/h2*1-13H;1-2H3/b10-9+;8-7+;.
What are the key properties of 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane?
4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane has a molecular weight of 744.81 g/mol, XLogP of 13.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(3-fluorophenyl)-2-[(E)-2-(furan-2-yl)ethenyl]-1,3-oxazole;4,5-bis(3-fluorophenyl)-2-[(E)-2-thiophen-3-ylethenyl]-1,3-oxazole;ethane is sourced from PubChem (CID 145233718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).