bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate

C18H8F10O4 — CID 13186666

IUPACbis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
SMILESO=C(CCC(=O)OCc1c(F)c(F)c(F)c(F)c1F)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H8F10O4/c19-9-5(10(20)14(24)17(27)13(9)23)3-31-7(29)1-2-8(30)32-4-6-11(21)15(25)18(28)16(26)12(6)22/h1-4H2
InChIKeyTZFHLIHBAFIZQT-UHFFFAOYSA-N
MW478.24 g/mol
LogP4.64
Rot. Bonds7

About bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate

bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate (PubChem CID 13186666) 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)methyl] butanedioate.

Molecular Properties

Compound Namebis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
PubChem CID13186666
Molecular FormulaC18H8F10O4
Molecular Weight478.24 g/mol
Exact Mass478.03
IUPAC Namebis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
SMILESO=C(CCC(=O)OCc1c(F)c(F)c(F)c(F)c1F)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H8F10O4/c19-9-5(10(20)14(24)17(27)13(9)23)3-31-7(29)1-2-8(30)32-4-6-11(21)15(25)18(28)16(26)12(6)22/h1-4H2
InChIKeyTZFHLIHBAFIZQT-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.24
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate?
The IUPAC name of bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate (CID 13186666) is bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate.
What is the SMILES notation for bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate?
The canonical SMILES for bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate is O=C(CCC(=O)OCc1c(F)c(F)c(F)c(F)c1F)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate?
The InChIKey is TZFHLIHBAFIZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F10O4/c19-9-5(10(20)14(24)17(27)13(9)23)3-31-7(29)1-2-8(30)32-4-6-11(21)15(25)18(28)16(26)12(6)22/h1-4H2.
What are the key properties of bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate?
bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate has a molecular weight of 478.24 g/mol, XLogP of 4.64, 7 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)methyl] butanedioate is sourced from PubChem (CID 13186666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).