4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile

C38H32FN — CID 58699390

About 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile

4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile (PubChem CID 58699390) has the molecular formula C38H32FN and a molecular weight of 521.68 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile
• PubChem CID: 58699390
• Molecular Formula: C38H32FN
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.25
• IUPAC Name: 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile
• SMILES: C[C@@H](Cc1ccc(-c2ccc(C=Cc3ccc(CCc4ccc(C#N)cc4)cc3F)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C38H32FN/c1-28(34-5-3-2-4-6-34)25-31-16-21-36(22-17-31)35-19-13-30(14-20-35)15-23-37-24-18-32(26-38(37)39)10-7-29-8-11-33(27-40)12-9-29/h2-6,8-9,11-24,26,28H,7,10,25H2,1H3/t28-/m0/s1
• InChIKey: LFQPXNFGFLVDML-NDEPHWFRSA-N
• XLogP: 9.67
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile?

The IUPAC name of 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile (CID 58699390) is 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile.

What is the SMILES notation for 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile?

The canonical SMILES for 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile is C[C@@H](Cc1ccc(-c2ccc(C=Cc3ccc(CCc4ccc(C#N)cc4)cc3F)cc2)cc1)c1ccccc1.

What is the InChIKey of 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile?

The InChIKey is LFQPXNFGFLVDML-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H32FN/c1-28(34-5-3-2-4-6-34)25-31-16-21-36(22-17-31)35-19-13-30(14-20-35)15-23-37-24-18-32(26-38(37)39)10-7-29-8-11-33(27-40)12-9-29/h2-6,8-9,11-24,26,28H,7,10,25H2,1H3/t28-/m0/s1.

What are the key properties of 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile?

4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile has a molecular weight of 521.68 g/mol, XLogP of 9.67, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethenyl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 58699390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).