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

C21H14F10O4 — CID 14938956

IUPACbis(2,3,4,5,6-pentafluorophenyl) nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H14F10O4/c22-10-12(24)16(28)20(17(29)13(10)25)34-8(32)6-4-2-1-3-5-7-9(33)35-21-18(30)14(26)11(23)15(27)19(21)31/h1-7H2
InChIKeyLPPLFHDUQDKEIP-UHFFFAOYSA-N
MW520.32 g/mol
LogP6.32
Rot. Bonds10

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

bis(2,3,4,5,6-pentafluorophenyl) nonanedioate (PubChem CID 14938956) has the molecular formula C21H14F10O4 and a molecular weight of 520.32 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) nonanedioate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) nonanedioate
PubChem CID14938956
Molecular FormulaC21H14F10O4
Molecular Weight520.32 g/mol
Exact Mass520.07
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H14F10O4/c22-10-12(24)16(28)20(17(29)13(10)25)34-8(32)6-4-2-1-3-5-7-9(33)35-21-18(30)14(26)11(23)15(27)19(21)31/h1-7H2
InChIKeyLPPLFHDUQDKEIP-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.32
LogP ≤ 56.32
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) nonanedioate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) nonanedioate (CID 14938956) is bis(2,3,4,5,6-pentafluorophenyl) nonanedioate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) nonanedioate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) nonanedioate is O=C(CCCCCCCC(=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) nonanedioate?
The InChIKey is LPPLFHDUQDKEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F10O4/c22-10-12(24)16(28)20(17(29)13(10)25)34-8(32)6-4-2-1-3-5-7-9(33)35-21-18(30)14(26)11(23)15(27)19(21)31/h1-7H2.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) nonanedioate?
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate has a molecular weight of 520.32 g/mol, XLogP of 6.32, 10 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) nonanedioate is sourced from PubChem (CID 14938956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).