2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene

C28H28F2 — CID 58698929

IUPAC2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene
SMILESC/C=C/CCc1ccc(C=Cc2ccc(C[C@H](C)c3ccccc3)cc2F)cc1F
InChIInChI=1S/C28H28F2/c1-3-4-6-11-25-15-12-22(19-27(25)29)13-16-26-17-14-23(20-28(26)30)18-21(2)24-9-7-5-8-10-24/h3-5,7-10,12-17,19-21H,6,11,18H2,1-2H3/b4-3+,16-13?/t21-/m0/s1
InChIKeyDWYPDHTYMIKTFH-OQACSUQJSA-N
MW402.53 g/mol
LogP7.99
Rot. Bonds8

About 2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene

2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene (PubChem CID 58698929) has the molecular formula C28H28F2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene
PubChem CID58698929
Molecular FormulaC28H28F2
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene
SMILESC/C=C/CCc1ccc(C=Cc2ccc(C[C@H](C)c3ccccc3)cc2F)cc1F
InChIInChI=1S/C28H28F2/c1-3-4-6-11-25-15-12-22(19-27(25)29)13-16-26-17-14-23(20-28(26)30)18-21(2)24-9-7-5-8-10-24/h3-5,7-10,12-17,19-21H,6,11,18H2,1-2H3/b4-3+,16-13?/t21-/m0/s1
InChIKeyDWYPDHTYMIKTFH-OQACSUQJSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 57.99
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-[(E)-pent-3-enyl]-1-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698594
2-fluoro-4-[2-(4-pent-3-enylphenyl)ethyl]-1-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 91375296
2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene
CID 21052682
[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-fluorophenyl)ethenyl]-4-[(2R)-2-phenylpropyl]benzene
CID 58698775
2-fluoro-4-[(2S)-2-fluoro-2-phenylethyl]-1-[2-(4-pent-3-enylphenyl)ethenyl]benzene
CID 91484905
1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698730
1,3-difluoro-5-pent-3-enyl-2-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 91003590
2,4-difluoro-1-[2-[3-fluoro-4-[(2R)-2-phenylpropyl]phenyl]ethenyl]benzene
CID 58698107

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene?
The IUPAC name of 2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene (CID 58698929) is 2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene.
What is the SMILES notation for 2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene?
The canonical SMILES for 2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene is C/C=C/CCc1ccc(C=Cc2ccc(C[C@H](C)c3ccccc3)cc2F)cc1F.
What is the InChIKey of 2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene?
The InChIKey is DWYPDHTYMIKTFH-OQACSUQJSA-N. The full InChI is InChI=1S/C28H28F2/c1-3-4-6-11-25-15-12-22(19-27(25)29)13-16-26-17-14-23(20-28(26)30)18-21(2)24-9-7-5-8-10-24/h3-5,7-10,12-17,19-21H,6,11,18H2,1-2H3/b4-3+,16-13?/t21-/m0/s1.
What are the key properties of 2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene?
2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene has a molecular weight of 402.53 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene is sourced from PubChem (CID 58698929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).