diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate

C25H20F18O7 — CID 4283401

IUPACdiethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H20F18O7/c1-3-48-14(44)12-11(10-8-6-5-7-9-10)13(15(45)49-4-2)17(47,19(28,29)21(32,33)23(36,37)25(41,42)43)50-16(12,46)18(26,27)20(30,31)22(34,35)24(38,39)40/h5-9,11-13,46-47H,3-4H2,1-2H3
InChIKeyVADLDXMTZVOQGZ-UHFFFAOYSA-N
MW774.39 g/mol
LogP6.47
Rot. Bonds11

About diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate

diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate (PubChem CID 4283401) has the molecular formula C25H20F18O7 and a molecular weight of 774.39 g/mol. Its IUPAC name is diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
PubChem CID4283401
Molecular FormulaC25H20F18O7
Molecular Weight774.39 g/mol
Exact Mass774.09
IUPAC Namediethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H20F18O7/c1-3-48-14(44)12-11(10-8-6-5-7-9-10)13(15(45)49-4-2)17(47,19(28,29)21(32,33)23(36,37)25(41,42)43)50-16(12,46)18(26,27)20(30,31)22(34,35)24(38,39)40/h5-9,11-13,46-47H,3-4H2,1-2H3
InChIKeyVADLDXMTZVOQGZ-UHFFFAOYSA-N
XLogP6.47
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.39
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate (CID 4283401) is diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate is CCOC(=O)C1C(c2ccccc2)C(C(=O)OCC)C(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate?
The InChIKey is VADLDXMTZVOQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F18O7/c1-3-48-14(44)12-11(10-8-6-5-7-9-10)13(15(45)49-4-2)17(47,19(28,29)21(32,33)23(36,37)25(41,42)43)50-16(12,46)18(26,27)20(30,31)22(34,35)24(38,39)40/h5-9,11-13,46-47H,3-4H2,1-2H3.
What are the key properties of diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate?
diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate has a molecular weight of 774.39 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dihydroxy-2,6-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-phenyloxane-3,5-dicarboxylate is sourced from PubChem (CID 4283401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).