bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate

C20H10F8O4 — CID 102275443

IUPACbis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate
SMILESO=C(/C=C\C=C/C(=O)OCc1cc(F)c(F)c(F)c1F)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C20H10F8O4/c21-11-5-9(15(23)19(27)17(11)25)7-31-13(29)3-1-2-4-14(30)32-8-10-6-12(22)18(26)20(28)16(10)24/h1-6H,7-8H2/b3-1-,4-2-
InChIKeyDPDZXNPUBJTOOU-CCAGOZQPSA-N
MW466.28 g/mol
LogP4.70
Rot. Bonds7

About bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate

bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate (PubChem CID 102275443) has the molecular formula C20H10F8O4 and a molecular weight of 466.28 g/mol. Its IUPAC name is bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate.

Molecular Properties

Compound Namebis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate
PubChem CID102275443
Molecular FormulaC20H10F8O4
Molecular Weight466.28 g/mol
Exact Mass466.05
IUPAC Namebis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate
SMILESO=C(/C=C\C=C/C(=O)OCc1cc(F)c(F)c(F)c1F)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C20H10F8O4/c21-11-5-9(15(23)19(27)17(11)25)7-31-13(29)3-1-2-4-14(30)32-8-10-6-12(22)18(26)20(28)16(10)24/h1-6H,7-8H2/b3-1-,4-2-
InChIKeyDPDZXNPUBJTOOU-CCAGOZQPSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 54.70
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate?
The IUPAC name of bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate (CID 102275443) is bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate.
What is the SMILES notation for bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate?
The canonical SMILES for bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate is O=C(/C=C\C=C/C(=O)OCc1cc(F)c(F)c(F)c1F)OCc1cc(F)c(F)c(F)c1F.
What is the InChIKey of bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate?
The InChIKey is DPDZXNPUBJTOOU-CCAGOZQPSA-N. The full InChI is InChI=1S/C20H10F8O4/c21-11-5-9(15(23)19(27)17(11)25)7-31-13(29)3-1-2-4-14(30)32-8-10-6-12(22)18(26)20(28)16(10)24/h1-6H,7-8H2/b3-1-,4-2-.
What are the key properties of bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate?
bis[(2,3,4,5-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate has a molecular weight of 466.28 g/mol, XLogP of 4.70, 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-tetrafluorophenyl)methyl] (2Z,4Z)-hexa-2,4-dienedioate is sourced from PubChem (CID 102275443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).