2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene

C32H36F2 — CID 139688497

IUPAC2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene
SMILESCCCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCCCC)cc2F)c(F)c1
InChIInChI=1S/C32H36F2/c1-3-5-7-9-11-13-17-27-21-23-29(31(33)25-27)19-15-16-20-30-24-22-28(26-32(30)34)18-14-12-10-8-6-4-2/h13-14,17-18,21-26H,3-12H2,1-2H3/b17-13+,18-14+
InChIKeyNPSADNGAVAIDGC-HBKJEHTGSA-N
MW458.64 g/mol
LogP9.34
Rot. Bonds12

About 2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene

2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene (PubChem CID 139688497) has the molecular formula C32H36F2 and a molecular weight of 458.64 g/mol. Its IUPAC name is 2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene
PubChem CID139688497
Molecular FormulaC32H36F2
Molecular Weight458.64 g/mol
Exact Mass458.28
IUPAC Name2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene
SMILESCCCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCCCC)cc2F)c(F)c1
InChIInChI=1S/C32H36F2/c1-3-5-7-9-11-13-17-27-21-23-29(31(33)25-27)19-15-16-20-30-24-22-28(26-32(30)34)18-14-12-10-8-6-4-2/h13-14,17-18,21-26H,3-12H2,1-2H3/b17-13+,18-14+
InChIKeyNPSADNGAVAIDGC-HBKJEHTGSA-N
XLogP9.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene?
The IUPAC name of 2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene (CID 139688497) is 2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene.
What is the SMILES notation for 2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene?
The canonical SMILES for 2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene is CCCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCCCC)cc2F)c(F)c1.
What is the InChIKey of 2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene?
The InChIKey is NPSADNGAVAIDGC-HBKJEHTGSA-N. The full InChI is InChI=1S/C32H36F2/c1-3-5-7-9-11-13-17-27-21-23-29(31(33)25-27)19-15-16-20-30-24-22-28(26-32(30)34)18-14-12-10-8-6-4-2/h13-14,17-18,21-26H,3-12H2,1-2H3/b17-13+,18-14+.
What are the key properties of 2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene?
2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene has a molecular weight of 458.64 g/mol, XLogP of 9.34, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene is sourced from PubChem (CID 139688497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).