1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene

C39H52F4O — CID 58453729

About 1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 58453729) has the molecular formula C39H52F4O and a molecular weight of 612.84 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 58453729
• Molecular Formula: C39H52F4O
• Molecular Weight: 612.84 g/mol
• Exact Mass: 612.40
• IUPAC Name: 1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: C/C=C/CCc1ccc(C2CCC(CCC3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C39H52F4O/c1-3-5-6-7-32-22-23-33(37(41)36(32)40)30-16-12-27(13-17-30)9-8-26-10-14-28(15-11-26)29-18-20-31(21-19-29)34-24-25-35(44-4-2)39(43)38(34)42/h3,5,22-31H,4,6-21H2,1-2H3/b5-3+
• InChIKey: ODOXNXFXTJYUOF-HWKANZROSA-N
• XLogP: 11.98
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.84
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene (CID 58453729) is 1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene.

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

The canonical SMILES for 1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene is C/C=C/CCc1ccc(C2CCC(CCC3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)CC3)CC2)c(F)c1F.

What is the InChIKey of 1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene?

The InChIKey is ODOXNXFXTJYUOF-HWKANZROSA-N. The full InChI is InChI=1S/C39H52F4O/c1-3-5-6-7-32-22-23-33(37(41)36(32)40)30-16-12-27(13-17-30)9-8-26-10-14-28(15-11-26)29-18-20-31(21-19-29)34-24-25-35(44-4-2)39(43)38(34)42/h3,5,22-31H,4,6-21H2,1-2H3/b5-3+.

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

1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 612.84 g/mol, XLogP of 11.98, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 58453729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).