2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene

C27H26F2 — CID 91484905

IUPAC2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene
SMILESCC=CCCc1ccc(C=Cc2ccc(C[C@H](F)c3ccccc3)cc2F)cc1
InChIInChI=1S/C27H26F2/c1-2-3-5-8-21-11-13-22(14-12-21)15-17-25-18-16-23(20-27(25)29)19-26(28)24-9-6-4-7-10-24/h2-4,6-7,9-18,20,26H,5,8,19H2,1H3/t26-/m0/s1
InChIKeyXERVSQXOHCIMLL-SANMLTNESA-N
MW388.50 g/mol
LogP7.76
Rot. Bonds8

About 2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene

2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene (PubChem CID 91484905) has the molecular formula C27H26F2 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene
PubChem CID91484905
Molecular FormulaC27H26F2
Molecular Weight388.50 g/mol
Exact Mass388.20
IUPAC Name2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene
SMILESCC=CCCc1ccc(C=Cc2ccc(C[C@H](F)c3ccccc3)cc2F)cc1
InChIInChI=1S/C27H26F2/c1-2-3-5-8-21-11-13-22(14-12-21)15-17-25-18-16-23(20-27(25)29)19-26(28)24-9-6-4-7-10-24/h2-4,6-7,9-18,20,26H,5,8,19H2,1H3/t26-/m0/s1
InChIKeyXERVSQXOHCIMLL-SANMLTNESA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-[2-(4-pent-3-enylphenyl)ethenyl]-4-[(2R)-2-phenylpropyl]benzene
CID 91188184
2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene
CID 58699470
2-fluoro-4-[2-(4-pent-3-enylphenyl)ethyl]-1-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 91375296
2-fluoro-4-[(E)-pent-3-enyl]-1-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698594
2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene
CID 58698929
1-[2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[(2R)-2-fluoro-2-phenylethyl]benzene
CID 58698898
[4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698472
[4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698141
2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene
CID 58699012
4-chloro-2-fluoro-1-[2-[4-[(2S)-2-fluoro-2-phenylethyl]phenyl]ethenyl]benzene;1-[2-(4-chlorophenyl)ethenyl]-2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]benzene;2,4-difluoro-1-[2-[4-[(2S)-2-fluoro-2-phenylethyl]phenyl]ethenyl]benzene;1-[2-(4-ethoxyphenyl)ethenyl]-2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]benzene;4-[2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-[(2S)-2-fluoro-2-phenylethyl]benzene;2-fluoro-1-[2-(4-fluorophenyl)ethenyl]-4-[(2S)-2-fluoro-2-phenylethyl]benzene;2-fluoro-1-[(2S)-2-fluoro-2-phenylethyl]-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]benzene;2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]benzene;2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-propylphenyl)ethenyl]benzene
CID 162193697
1,3-difluoro-5-pent-3-enyl-2-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 91003590
2-fluoro-1-[2-(4-fluorophenyl)ethenyl]-4-[(2R)-2-phenylpropyl]benzene
CID 58698775

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene?
The IUPAC name of 2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene (CID 91484905) is 2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene.
What is the SMILES notation for 2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene?
The canonical SMILES for 2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene is CC=CCCc1ccc(C=Cc2ccc(C[C@H](F)c3ccccc3)cc2F)cc1.
What is the InChIKey of 2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene?
The InChIKey is XERVSQXOHCIMLL-SANMLTNESA-N. The full InChI is InChI=1S/C27H26F2/c1-2-3-5-8-21-11-13-22(14-12-21)15-17-25-18-16-23(20-27(25)29)19-26(28)24-9-6-4-7-10-24/h2-4,6-7,9-18,20,26H,5,8,19H2,1H3/t26-/m0/s1.
What are the key properties of 2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene?
2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene has a molecular weight of 388.50 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene is sourced from PubChem (CID 91484905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).