5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole

C35H28F25NO10 — CID 134295255

IUPAC5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole
SMILESCOCCOCCOC(C1=NOC(COCC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H28F25NO10/c1-62-12-13-63-14-15-65-24(19-8-4-2-5-9-19,20-10-6-3-7-11-20)22-16-21(66-61-22)17-64-18-23(36,37)67-28(44,45)25(38,39)26(40,41)29(46,47)68-30(48,49)27(42,43)31(50,51)69-32(52,53)33(54,55)70-35(59,60)71-34(56,57)58/h2-11,21H,12-18H2,1H3
InChIKeyNWBWUOFVHVXOLM-UHFFFAOYSA-N
MW1097.56 g/mol
LogP10.98
Rot. Bonds29

About 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole

5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole (PubChem CID 134295255) has the molecular formula C35H28F25NO10 and a molecular weight of 1097.56 g/mol. Its IUPAC name is 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole
PubChem CID134295255
Molecular FormulaC35H28F25NO10
Molecular Weight1097.56 g/mol
Exact Mass1097.13
IUPAC Name5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole
SMILESCOCCOCCOC(C1=NOC(COCC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H28F25NO10/c1-62-12-13-63-14-15-65-24(19-8-4-2-5-9-19,20-10-6-3-7-11-20)22-16-21(66-61-22)17-64-18-23(36,37)67-28(44,45)25(38,39)26(40,41)29(46,47)68-30(48,49)27(42,43)31(50,51)69-32(52,53)33(54,55)70-35(59,60)71-34(56,57)58/h2-11,21H,12-18H2,1H3
InChIKeyNWBWUOFVHVXOLM-UHFFFAOYSA-N
XLogP10.98
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.56
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole (CID 134295255) is 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole is COCCOCCOC(C1=NOC(COCC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is NWBWUOFVHVXOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F25NO10/c1-62-12-13-63-14-15-65-24(19-8-4-2-5-9-19,20-10-6-3-7-11-20)22-16-21(66-61-22)17-64-18-23(36,37)67-28(44,45)25(38,39)26(40,41)29(46,47)68-30(48,49)27(42,43)31(50,51)69-32(52,53)33(54,55)70-35(59,60)71-34(56,57)58/h2-11,21H,12-18H2,1H3.
What are the key properties of 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole?
5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 1097.56 g/mol, XLogP of 10.98, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[3-[2-[difluoro(trifluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2,3,3,4,4-octafluorobutoxy]-2,2-difluoroethoxy]methyl]-3-[2-(2-methoxyethoxy)ethoxy-diphenylmethyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 134295255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).