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

C32H42F2 — CID 58698259

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

1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene (PubChem CID 58698259) has the molecular formula C32H42F2 and a molecular weight of 464.68 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
• PubChem CID: 58698259
• Molecular Formula: C32H42F2
• Molecular Weight: 464.68 g/mol
• Exact Mass: 464.33
• IUPAC Name: 1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
• SMILES: C/C=C/CCC1CCC(C2CCC(c3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C32H42F2/c1-3-4-6-9-24-12-14-26(15-13-24)27-16-18-28(19-17-27)29-21-31(33)30(32(34)22-29)20-23(2)25-10-7-5-8-11-25/h3-5,7-8,10-11,21-24,26-28H,6,9,12-20H2,1-2H3/b4-3+/t23-,24?,26?,27?,28?/m0/s1
• InChIKey: DZIIRZNBZJPKGP-HGRACMAQSA-N
• XLogP: 9.75
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.68
LogP ≤ 5	9.75
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-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene?

The IUPAC name of 1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene (CID 58698259) is 1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene.

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

The canonical SMILES for 1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene is C/C=C/CCC1CCC(C2CCC(c3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)CC2)CC1.

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

The InChIKey is DZIIRZNBZJPKGP-HGRACMAQSA-N. The full InChI is InChI=1S/C32H42F2/c1-3-4-6-9-24-12-14-26(15-13-24)27-16-18-28(19-17-27)29-21-31(33)30(32(34)22-29)20-23(2)25-10-7-5-8-11-25/h3-5,7-8,10-11,21-24,26-28H,6,9,12-20H2,1-2H3/b4-3+/t23-,24?,26?,27?,28?/m0/s1.

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

1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene has a molecular weight of 464.68 g/mol, XLogP of 9.75, 8 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-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene is sourced from PubChem (CID 58698259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).