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

C18H8F10O4 — CID 130210024

IUPACbis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
SMILESCCCC(C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H8F10O4/c1-2-3-4(17(29)31-15-11(25)7(21)5(19)8(22)12(15)26)18(30)32-16-13(27)9(23)6(20)10(24)14(16)28/h4H,2-3H2,1H3
InChIKeyAINMHFKVXHFDHA-UHFFFAOYSA-N
MW478.24 g/mol
LogP5.00
Rot. Bonds6

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

bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate (PubChem CID 130210024) has the molecular formula C18H8F10O4 and a molecular weight of 478.24 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
PubChem CID130210024
Molecular FormulaC18H8F10O4
Molecular Weight478.24 g/mol
Exact Mass478.03
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
SMILESCCCC(C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H8F10O4/c1-2-3-4(17(29)31-15-11(25)7(21)5(19)8(22)12(15)26)18(30)32-16-13(27)9(23)6(20)10(24)14(16)28/h4H,2-3H2,1H3
InChIKeyAINMHFKVXHFDHA-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.24
LogP ≤ 55.00
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-ethylpropanedioate
CID 130209958
bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate
CID 130220137
(2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate
CID 88576361
(2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate
CID 142638644
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226
(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
CID 163990899
bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
CID 91734400
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate
CID 130209980
(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
2-phenoxycarbonylpentanoic acid
CID 54073131

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate (CID 130210024) is bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate is CCCC(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-propylpropanedioate?
The InChIKey is AINMHFKVXHFDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F10O4/c1-2-3-4(17(29)31-15-11(25)7(21)5(19)8(22)12(15)26)18(30)32-16-13(27)9(23)6(20)10(24)14(16)28/h4H,2-3H2,1H3.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate?
bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate has a molecular weight of 478.24 g/mol, XLogP of 5.00, 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-propylpropanedioate is sourced from PubChem (CID 130210024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).