methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate

C18H12F13NO6 — CID 134920169

IUPACmethyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)C(F)(F)Oc1ccc(C2=NCCO2)cc1
InChIInChI=1S/C18H12F13NO6/c1-34-12(33)13(20,21)17(28,29)38-15(24,16(25,26)27)18(30,31)37-11(19)14(22,23)36-9-4-2-8(3-5-9)10-32-6-7-35-10/h2-5,11H,6-7H2,1H3
InChIKeyYPUPIUFQGWTWSD-UHFFFAOYSA-N
MW585.27 g/mol
LogP4.99
Rot. Bonds11

About methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate

methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate (PubChem CID 134920169) has the molecular formula C18H12F13NO6 and a molecular weight of 585.27 g/mol. Its IUPAC name is methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate
PubChem CID134920169
Molecular FormulaC18H12F13NO6
Molecular Weight585.27 g/mol
Exact Mass585.05
IUPAC Namemethyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)C(F)(F)Oc1ccc(C2=NCCO2)cc1
InChIInChI=1S/C18H12F13NO6/c1-34-12(33)13(20,21)17(28,29)38-15(24,16(25,26)27)18(30,31)37-11(19)14(22,23)36-9-4-2-8(3-5-9)10-32-6-7-35-10/h2-5,11H,6-7H2,1H3
InChIKeyYPUPIUFQGWTWSD-UHFFFAOYSA-N
XLogP4.99
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.27
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
The IUPAC name of methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate (CID 134920169) is methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate.
What is the SMILES notation for methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
The canonical SMILES for methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate is COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)C(F)(F)Oc1ccc(C2=NCCO2)cc1.
What is the InChIKey of methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
The InChIKey is YPUPIUFQGWTWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F13NO6/c1-34-12(33)13(20,21)17(28,29)38-15(24,16(25,26)27)18(30,31)37-11(19)14(22,23)36-9-4-2-8(3-5-9)10-32-6-7-35-10/h2-5,11H,6-7H2,1H3.
What are the key properties of methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate?
methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate has a molecular weight of 585.27 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1,2,2-trifluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2,3,3-tetrafluoropropanoate is sourced from PubChem (CID 134920169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).