4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate

C15H9BrF8O4 — CID 91742080

IUPAC4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccc(Br)cc1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H9BrF8O4/c16-8-1-3-9(4-2-8)28-11(26)6-5-10(25)27-7-13(19,20)15(23,24)14(21,22)12(17)18/h1-6,12H,7H2/b6-5+
InChIKeyAZFUITGMYJGTHK-AATRIKPKSA-N
MW485.12 g/mol
LogP4.62
Rot. Bonds8

About 4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate

4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate (PubChem CID 91742080) has the molecular formula C15H9BrF8O4 and a molecular weight of 485.12 g/mol. Its IUPAC name is 4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate
PubChem CID91742080
Molecular FormulaC15H9BrF8O4
Molecular Weight485.12 g/mol
Exact Mass483.96
IUPAC Name4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccc(Br)cc1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H9BrF8O4/c16-8-1-3-9(4-2-8)28-11(26)6-5-10(25)27-7-13(19,20)15(23,24)14(21,22)12(17)18/h1-6,12H,7H2/b6-5+
InChIKeyAZFUITGMYJGTHK-AATRIKPKSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.12
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate (CID 91742080) is 4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1ccc(Br)cc1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate?
The InChIKey is AZFUITGMYJGTHK-AATRIKPKSA-N. The full InChI is InChI=1S/C15H9BrF8O4/c16-8-1-3-9(4-2-8)28-11(26)6-5-10(25)27-7-13(19,20)15(23,24)14(21,22)12(17)18/h1-6,12H,7H2/b6-5+.
What are the key properties of 4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate?
4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate has a molecular weight of 485.12 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91742080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).