1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene

C34H34F2 — CID 58698338

About 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene

1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene (PubChem CID 58698338) has the molecular formula C34H34F2 and a molecular weight of 480.64 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene
• PubChem CID: 58698338
• Molecular Formula: C34H34F2
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.26
• IUPAC Name: 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene
• SMILES: C/C=C/CCc1ccc(-c2ccc(CCc3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C34H34F2/c1-3-4-6-9-26-14-18-30(19-15-26)31-20-16-27(17-21-31)12-13-28-23-33(35)32(34(36)24-28)22-25(2)29-10-7-5-8-11-29/h3-5,7-8,10-11,14-21,23-25H,6,9,12-13,22H2,1-2H3/b4-3+/t25-/m0/s1
• InChIKey: GEXWZWWGCJLCIJ-MQRYDUTKSA-N
• XLogP: 9.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene?

The IUPAC name of 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene (CID 58698338) is 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene.

What is the SMILES notation for 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene?

The canonical SMILES for 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene is C/C=C/CCc1ccc(-c2ccc(CCc3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)cc2)cc1.

What is the InChIKey of 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene?

The InChIKey is GEXWZWWGCJLCIJ-MQRYDUTKSA-N. The full InChI is InChI=1S/C34H34F2/c1-3-4-6-9-26-14-18-30(19-15-26)31-20-16-27(17-21-31)12-13-28-23-33(35)32(34(36)24-28)22-25(2)29-10-7-5-8-11-29/h3-5,7-8,10-11,14-21,23-25H,6,9,12-13,22H2,1-2H3/b4-3+/t25-/m0/s1.

What are the key properties of 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene?

1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene has a molecular weight of 480.64 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethyl]-2-[(2S)-2-phenylpropyl]benzene is sourced from PubChem (CID 58698338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).