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

C36H37F — CID 58699470

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

2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene (PubChem CID 58699470) has the molecular formula C36H37F and a molecular weight of 488.69 g/mol. Its IUPAC name is 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene.

Molecular Properties

• Compound Name: 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene
• PubChem CID: 58699470
• Molecular Formula: C36H37F
• Molecular Weight: 488.69 g/mol
• Exact Mass: 488.29
• IUPAC Name: 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene
• SMILES: C/C=C/CCc1ccc(CCc2ccc(C=Cc3ccc(C[C@@H](C)c4ccccc4)cc3F)cc2)cc1
• InChI: InChI=1S/C36H37F/c1-3-4-6-9-29-12-14-30(15-13-29)16-17-31-18-20-32(21-19-31)22-24-35-25-23-33(27-36(35)37)26-28(2)34-10-7-5-8-11-34/h3-5,7-8,10-15,18-25,27-28H,6,9,16-17,26H2,1-2H3/b4-3+,24-22?/t28-/m1/s1
• InChIKey: WTEWYAUQTIGLLG-STMVFDMDSA-N
• XLogP: 9.64
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.69
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene?

The IUPAC name of 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene (CID 58699470) is 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene.

What is the SMILES notation for 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene?

The canonical SMILES for 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene is C/C=C/CCc1ccc(CCc2ccc(C=Cc3ccc(C[C@@H](C)c4ccccc4)cc3F)cc2)cc1.

What is the InChIKey of 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene?

The InChIKey is WTEWYAUQTIGLLG-STMVFDMDSA-N. The full InChI is InChI=1S/C36H37F/c1-3-4-6-9-29-12-14-30(15-13-29)16-17-31-18-20-32(21-19-31)22-24-35-25-23-33(27-36(35)37)26-28(2)34-10-7-5-8-11-34/h3-5,7-8,10-15,18-25,27-28H,6,9,16-17,26H2,1-2H3/b4-3+,24-22?/t28-/m1/s1.

What are the key properties of 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene?

2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene has a molecular weight of 488.69 g/mol, XLogP of 9.64, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethenyl]-4-[(2R)-2-phenylpropyl]benzene is sourced from PubChem (CID 58699470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).