4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C15H10Cl2F8O4 — CID 91742217

IUPAC4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(Cl)cccc1Cl)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H10Cl2F8O4/c16-7-2-1-3-8(17)11(7)29-10(27)5-4-9(26)28-6-13(20,21)15(24,25)14(22,23)12(18)19/h1-3,12H,4-6H2
InChIKeyIYSBFXZVGJRTSA-UHFFFAOYSA-N
MW477.13 g/mol
LogP5.39
Rot. Bonds9

About 4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91742217) has the molecular formula C15H10Cl2F8O4 and a molecular weight of 477.13 g/mol. Its IUPAC name is 4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91742217
Molecular FormulaC15H10Cl2F8O4
Molecular Weight477.13 g/mol
Exact Mass475.98
IUPAC Name4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(Cl)cccc1Cl)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H10Cl2F8O4/c16-7-2-1-3-8(17)11(7)29-10(27)5-4-9(26)28-6-13(20,21)15(24,25)14(22,23)12(18)19/h1-3,12H,4-6H2
InChIKeyIYSBFXZVGJRTSA-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.13
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91742217) is 4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is O=C(CCC(=O)Oc1c(Cl)cccc1Cl)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is IYSBFXZVGJRTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F8O4/c16-7-2-1-3-8(17)11(7)29-10(27)5-4-9(26)28-6-13(20,21)15(24,25)14(22,23)12(18)19/h1-3,12H,4-6H2.
What are the key properties of 4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 477.13 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91742217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).