1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene

C28H27F3 — CID 91115547

IUPAC1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene
SMILESCC=CCCc1ccc(C=Cc2ccc(C[C@H](c3ccccc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H27F3/c1-2-3-5-8-22-11-13-23(14-12-22)15-16-24-17-19-25(20-18-24)21-27(28(29,30)31)26-9-6-4-7-10-26/h2-4,6-7,9-20,27H,5,8,21H2,1H3/t27-/m1/s1
InChIKeyCEVKKSORSRFDMD-HHHXNRCGSA-N
MW420.52 g/mol
LogP8.25
Rot. Bonds8

About 1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene

1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene (PubChem CID 91115547) has the molecular formula C28H27F3 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene
PubChem CID91115547
Molecular FormulaC28H27F3
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene
SMILESCC=CCCc1ccc(C=Cc2ccc(C[C@H](c3ccccc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H27F3/c1-2-3-5-8-22-11-13-23(14-12-22)15-16-24-17-19-25(20-18-24)21-27(28(29,30)31)26-9-6-4-7-10-26/h2-4,6-7,9-20,27H,5,8,21H2,1H3/t27-/m1/s1
InChIKeyCEVKKSORSRFDMD-HHHXNRCGSA-N
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 58.25
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

1-chloro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698674
1,2-difluoro-4-[(E)-2-[4-(3,3,3-trifluoro-2-phenylpropyl)phenyl]ethenyl]benzene
CID 21052475
1,3-difluoro-5-pent-3-enyl-2-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 91003590
2-fluoro-4-propyl-1-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698539
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-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene
CID 91484905
2-fluoro-1-[2-(4-pent-3-enylphenyl)ethenyl]-4-[(2R)-2-phenylpropyl]benzene
CID 91188184
1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698730
2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene
CID 58699470
1-chloro-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene
CID 154543676
1-ethoxy-2-fluoro-4-[(E)-2-[4-(3,3,3-trifluoro-2-phenylpropyl)phenyl]ethenyl]benzene
CID 21052617

Frequently Asked Questions

What is the IUPAC name of 1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene?
The IUPAC name of 1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene (CID 91115547) is 1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene is CC=CCCc1ccc(C=Cc2ccc(C[C@H](c3ccccc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene?
The InChIKey is CEVKKSORSRFDMD-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27F3/c1-2-3-5-8-22-11-13-23(14-12-22)15-16-24-17-19-25(20-18-24)21-27(28(29,30)31)26-9-6-4-7-10-26/h2-4,6-7,9-20,27H,5,8,21H2,1H3/t27-/m1/s1.
What are the key properties of 1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene?
1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene has a molecular weight of 420.52 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-enyl-4-[2-[4-[(2R)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 91115547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).