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

C17H6F10O4 — CID 130209958

IUPACbis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
SMILESCCC(C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H6F10O4/c1-2-3(16(28)30-14-10(24)6(20)4(18)7(21)11(14)25)17(29)31-15-12(26)8(22)5(19)9(23)13(15)27/h3H,2H2,1H3
InChIKeyCQNSIXKUNFDDEL-UHFFFAOYSA-N
MW464.21 g/mol
LogP4.61
Rot. Bonds5

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

bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate (PubChem CID 130209958) has the molecular formula C17H6F10O4 and a molecular weight of 464.21 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
PubChem CID130209958
Molecular FormulaC17H6F10O4
Molecular Weight464.21 g/mol
Exact Mass464.01
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
SMILESCCC(C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H6F10O4/c1-2-3(16(28)30-14-10(24)6(20)4(18)7(21)11(14)25)17(29)31-15-12(26)8(22)5(19)9(23)13(15)27/h3H,2H2,1H3
InChIKeyCQNSIXKUNFDDEL-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.21
LogP ≤ 54.61
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

bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
CID 130210024
(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
CID 163990899
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
(2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate
CID 88576361
1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
CID 174398828
(2,3,4,5,6-pentafluorophenyl) 2-amino-2-[ethyl(dimethoxy)silyl]acetate
CID 90170530
ethyl (2,3,4,5-tetrafluoro-6-methylphenyl) carbonate;fluoromethane
CID 143061271
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141
propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
CID 145302022
(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate
CID 71323817
bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
CID 91734400

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate (CID 130209958) is bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate is CCC(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-ethylpropanedioate?
The InChIKey is CQNSIXKUNFDDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F10O4/c1-2-3(16(28)30-14-10(24)6(20)4(18)7(21)11(14)25)17(29)31-15-12(26)8(22)5(19)9(23)13(15)27/h3H,2H2,1H3.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate?
bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate has a molecular weight of 464.21 g/mol, XLogP of 4.61, 5 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-ethylpropanedioate is sourced from PubChem (CID 130209958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).