bis[1-(2-fluorophenyl)ethyl] decanedioate

C26H32F2O4 — CID 91728897

IUPACbis[1-(2-fluorophenyl)ethyl] decanedioate
SMILESCC(OC(=O)CCCCCCCCC(=O)OC(C)c1ccccc1F)c1ccccc1F
InChIInChI=1S/C26H32F2O4/c1-19(21-13-9-11-15-23(21)27)31-25(29)17-7-5-3-4-6-8-18-26(30)32-20(2)22-14-10-12-16-24(22)28/h9-16,19-20H,3-8,17-18H2,1-2H3
InChIKeyNJISMTWXAISOMG-UHFFFAOYSA-N
MW446.53 g/mol
LogP6.99
Rot. Bonds13

About bis[1-(2-fluorophenyl)ethyl] decanedioate

bis[1-(2-fluorophenyl)ethyl] decanedioate (PubChem CID 91728897) has the molecular formula C26H32F2O4 and a molecular weight of 446.53 g/mol. Its IUPAC name is bis[1-(2-fluorophenyl)ethyl] decanedioate.

Molecular Properties

Compound Namebis[1-(2-fluorophenyl)ethyl] decanedioate
PubChem CID91728897
Molecular FormulaC26H32F2O4
Molecular Weight446.53 g/mol
Exact Mass446.23
IUPAC Namebis[1-(2-fluorophenyl)ethyl] decanedioate
SMILESCC(OC(=O)CCCCCCCCC(=O)OC(C)c1ccccc1F)c1ccccc1F
InChIInChI=1S/C26H32F2O4/c1-19(21-13-9-11-15-23(21)27)31-25(29)17-7-5-3-4-6-8-18-26(30)32-20(2)22-14-10-12-16-24(22)28/h9-16,19-20H,3-8,17-18H2,1-2H3
InChIKeyNJISMTWXAISOMG-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-(2-fluorophenyl)ethyl] decanedioate?
The IUPAC name of bis[1-(2-fluorophenyl)ethyl] decanedioate (CID 91728897) is bis[1-(2-fluorophenyl)ethyl] decanedioate.
What is the SMILES notation for bis[1-(2-fluorophenyl)ethyl] decanedioate?
The canonical SMILES for bis[1-(2-fluorophenyl)ethyl] decanedioate is CC(OC(=O)CCCCCCCCC(=O)OC(C)c1ccccc1F)c1ccccc1F.
What is the InChIKey of bis[1-(2-fluorophenyl)ethyl] decanedioate?
The InChIKey is NJISMTWXAISOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O4/c1-19(21-13-9-11-15-23(21)27)31-25(29)17-7-5-3-4-6-8-18-26(30)32-20(2)22-14-10-12-16-24(22)28/h9-16,19-20H,3-8,17-18H2,1-2H3.
What are the key properties of bis[1-(2-fluorophenyl)ethyl] decanedioate?
bis[1-(2-fluorophenyl)ethyl] decanedioate has a molecular weight of 446.53 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-fluorophenyl)ethyl] decanedioate is sourced from PubChem (CID 91728897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).