bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate

C19H10F10O4 — CID 91734400

IUPACbis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H10F10O4/c1-3-19(4-2,17(30)32-15-11(26)7(22)5(20)8(23)12(15)27)18(31)33-16-13(28)9(24)6(21)10(25)14(16)29/h3-4H2,1-2H3
InChIKeyIFIFPJPMGPOFLS-UHFFFAOYSA-N
MW492.27 g/mol
LogP5.39
Rot. Bonds6

About bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate

bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate (PubChem CID 91734400) has the molecular formula C19H10F10O4 and a molecular weight of 492.27 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
PubChem CID91734400
Molecular FormulaC19H10F10O4
Molecular Weight492.27 g/mol
Exact Mass492.04
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H10F10O4/c1-3-19(4-2,17(30)32-15-11(26)7(22)5(20)8(23)12(15)27)18(31)33-16-13(28)9(24)6(21)10(25)14(16)29/h3-4H2,1-2H3
InChIKeyIFIFPJPMGPOFLS-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate
CID 123361623
(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91727704
(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
CID 163990899
(2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91727548
bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
CID 130210024
bis(4-fluoro-2-methoxyphenyl) 2,2-diethylpropanedioate
CID 91695235
1-O-(2,3,4,5,6-pentafluorophenyl) 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91692925
1-O-pentadecyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91692926
1-O-nonyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91691533
(2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate
CID 130411288
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
CID 130209958

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate (CID 91734400) is bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate is CCC(CC)(C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate?
The InChIKey is IFIFPJPMGPOFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F10O4/c1-3-19(4-2,17(30)32-15-11(26)7(22)5(20)8(23)12(15)27)18(31)33-16-13(28)9(24)6(21)10(25)14(16)29/h3-4H2,1-2H3.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate?
bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate has a molecular weight of 492.27 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91734400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).