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

C34H40F2 — CID 58698580

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

1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene (PubChem CID 58698580) has the molecular formula C34H40F2 and a molecular weight of 486.69 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
• PubChem CID: 58698580
• Molecular Formula: C34H40F2
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.31
• IUPAC Name: 1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
• SMILES: C/C=C/CCc1ccc(CCC2CCC(c3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)CC2)cc1
• InChI: InChI=1S/C34H40F2/c1-3-4-6-9-26-12-14-27(15-13-26)16-17-28-18-20-30(21-19-28)31-23-33(35)32(34(36)24-31)22-25(2)29-10-7-5-8-11-29/h3-5,7-8,10-15,23-25,28,30H,6,9,16-22H2,1-2H3/b4-3+/t25-,28?,30?/m0/s1
• InChIKey: CMQHOSAIUXREKV-DROFKVAXSA-N
• XLogP: 9.73
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	9.73
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-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene?

The IUPAC name of 1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene (CID 58698580) is 1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene.

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

The canonical SMILES for 1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene is C/C=C/CCc1ccc(CCC2CCC(c3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)CC2)cc1.

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

The InChIKey is CMQHOSAIUXREKV-DROFKVAXSA-N. The full InChI is InChI=1S/C34H40F2/c1-3-4-6-9-26-12-14-27(15-13-26)16-17-28-18-20-30(21-19-28)31-23-33(35)32(34(36)24-31)22-25(2)29-10-7-5-8-11-29/h3-5,7-8,10-15,23-25,28,30H,6,9,16-22H2,1-2H3/b4-3+/t25-,28?,30?/m0/s1.

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

1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene has a molecular weight of 486.69 g/mol, XLogP of 9.73, 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-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene is sourced from PubChem (CID 58698580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).