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

C19H10F10O4 — CID 14938952

IUPACbis(2,3,4,5,6-pentafluorophenyl) heptanedioate
SMILESO=C(CCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H10F10O4/c20-8-10(22)14(26)18(15(27)11(8)23)32-6(30)4-2-1-3-5-7(31)33-19-16(28)12(24)9(21)13(25)17(19)29/h1-5H2
InChIKeyJYHDYYQVQRNNCM-UHFFFAOYSA-N
MW492.27 g/mol
LogP5.54
Rot. Bonds8

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

bis(2,3,4,5,6-pentafluorophenyl) heptanedioate (PubChem CID 14938952) 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) heptanedioate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) heptanedioate
PubChem CID14938952
Molecular FormulaC19H10F10O4
Molecular Weight492.27 g/mol
Exact Mass492.04
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) heptanedioate
SMILESO=C(CCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H10F10O4/c20-8-10(22)14(26)18(15(27)11(8)23)32-6(30)4-2-1-3-5-7(31)33-19-16(28)12(24)9(21)13(25)17(19)29/h1-5H2
InChIKeyJYHDYYQVQRNNCM-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.27
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) heptanedioate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) heptanedioate (CID 14938952) is bis(2,3,4,5,6-pentafluorophenyl) heptanedioate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) heptanedioate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) heptanedioate is O=C(CCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl) heptanedioate?
The InChIKey is JYHDYYQVQRNNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F10O4/c20-8-10(22)14(26)18(15(27)11(8)23)32-6(30)4-2-1-3-5-7(31)33-19-16(28)12(24)9(21)13(25)17(19)29/h1-5H2.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) heptanedioate?
bis(2,3,4,5,6-pentafluorophenyl) heptanedioate has a molecular weight of 492.27 g/mol, XLogP of 5.54, 8 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) heptanedioate is sourced from PubChem (CID 14938952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).