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

C34H39F — CID 58699346

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

2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene (PubChem CID 58699346) has the molecular formula C34H39F and a molecular weight of 466.68 g/mol. Its IUPAC name is 2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene.

Molecular Properties

• Compound Name: 2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene
• PubChem CID: 58699346
• Molecular Formula: C34H39F
• Molecular Weight: 466.68 g/mol
• Exact Mass: 466.30
• IUPAC Name: 2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene
• SMILES: C/C=C/CCC1CCC(c2ccc(C=Cc3ccc(C[C@H](C)c4ccccc4)cc3F)cc2)CC1
• InChI: InChI=1S/C34H39F/c1-3-4-6-9-27-12-18-31(19-13-27)32-20-14-28(15-21-32)16-22-33-23-17-29(25-34(33)35)24-26(2)30-10-7-5-8-11-30/h3-5,7-8,10-11,14-17,20-23,25-27,31H,6,9,12-13,18-19,24H2,1-2H3/b4-3+,22-16?/t26-,27?,31?/m0/s1
• InChIKey: WACGYPVIMCFRCZ-BTIBURRYSA-N
• XLogP: 9.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.68
LogP ≤ 5	9.97
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-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene?

The IUPAC name of 2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene (CID 58699346) is 2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene.

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

The canonical SMILES for 2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene is C/C=C/CCC1CCC(c2ccc(C=Cc3ccc(C[C@H](C)c4ccccc4)cc3F)cc2)CC1.

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

The InChIKey is WACGYPVIMCFRCZ-BTIBURRYSA-N. The full InChI is InChI=1S/C34H39F/c1-3-4-6-9-27-12-18-31(19-13-27)32-20-14-28(15-21-32)16-22-33-23-17-29(25-34(33)35)24-26(2)30-10-7-5-8-11-30/h3-5,7-8,10-11,14-17,20-23,25-27,31H,6,9,12-13,18-19,24H2,1-2H3/b4-3+,22-16?/t26-,27?,31?/m0/s1.

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

2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene has a molecular weight of 466.68 g/mol, XLogP of 9.97, 9 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-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene is sourced from PubChem (CID 58699346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).