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

C37H40F4 — CID 67740179

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

1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene (PubChem CID 67740179) has the molecular formula C37H40F4 and a molecular weight of 560.72 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
• PubChem CID: 67740179
• Molecular Formula: C37H40F4
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.31
• IUPAC Name: 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
• SMILES: C/C=C/CCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C37H40F4/c1-3-5-6-7-24-8-10-26(11-9-24)27-12-14-28(15-13-27)32-22-23-33(37(41)36(32)40)30-18-16-29(17-19-30)31-21-20-25(4-2)34(38)35(31)39/h3,5,14,16-24,26-27H,4,6-13,15H2,1-2H3/b5-3+
• InChIKey: VKNJXLQZYNKHLW-HWKANZROSA-N
• XLogP: 11.49
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	11.49
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-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene?

The IUPAC name of 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene (CID 67740179) is 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene.

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

The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene is C/C=C/CCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.

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

The InChIKey is VKNJXLQZYNKHLW-HWKANZROSA-N. The full InChI is InChI=1S/C37H40F4/c1-3-5-6-7-24-8-10-26(11-9-24)27-12-14-28(15-13-27)32-22-23-33(37(41)36(32)40)30-18-16-29(17-19-30)31-21-20-25(4-2)34(38)35(31)39/h3,5,14,16-24,26-27H,4,6-13,15H2,1-2H3/b5-3+.

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

1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene has a molecular weight of 560.72 g/mol, XLogP of 11.49, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene is sourced from PubChem (CID 67740179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).