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

C34H46F2 — CID 58698753

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

1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene (PubChem CID 58698753) has the molecular formula C34H46F2 and a molecular weight of 492.74 g/mol. Its IUPAC name is 1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
• PubChem CID: 58698753
• Molecular Formula: C34H46F2
• Molecular Weight: 492.74 g/mol
• Exact Mass: 492.36
• IUPAC Name: 1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
• SMILES: C/C=C/CCc1c(F)cc(CCC2CCC(C3CCC(C[C@H](C)c4ccccc4)CC3)CC2)cc1F
• InChI: InChI=1S/C34H46F2/c1-3-4-6-11-32-33(35)23-28(24-34(32)36)13-12-26-14-18-30(19-15-26)31-20-16-27(17-21-31)22-25(2)29-9-7-5-8-10-29/h3-5,7-10,23-27,30-31H,6,11-22H2,1-2H3/b4-3+/t25-,26?,27?,30?,31?/m0/s1
• InChIKey: AUPPHOUSSHHYAK-ZSZKPHCJSA-N
• XLogP: 10.21
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.74
LogP ≤ 5	10.21
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-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene?

The IUPAC name of 1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene (CID 58698753) is 1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene.

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

The canonical SMILES for 1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene is C/C=C/CCc1c(F)cc(CCC2CCC(C3CCC(C[C@H](C)c4ccccc4)CC3)CC2)cc1F.

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

The InChIKey is AUPPHOUSSHHYAK-ZSZKPHCJSA-N. The full InChI is InChI=1S/C34H46F2/c1-3-4-6-11-32-33(35)23-28(24-34(32)36)13-12-26-14-18-30(19-15-26)31-20-16-27(17-21-31)22-25(2)29-9-7-5-8-10-29/h3-5,7-10,23-27,30-31H,6,11-22H2,1-2H3/b4-3+/t25-,26?,27?,30?,31?/m0/s1.

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

1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene has a molecular weight of 492.74 g/mol, XLogP of 10.21, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 58698753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).