1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene

C37H41F3O — CID 88998468

About 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene (PubChem CID 88998468) has the molecular formula C37H41F3O and a molecular weight of 558.73 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
• PubChem CID: 88998468
• Molecular Formula: C37H41F3O
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.31
• IUPAC Name: 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
• SMILES: C=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC/C=C\C)c(F)c5F)cc4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C37H41F3O/c1-3-5-6-23-41-35-22-21-33(36(39)37(35)40)30-17-15-29(16-18-30)32-20-19-31(24-34(32)38)28-13-11-27(12-14-28)26-9-7-25(4-2)8-10-26/h3-5,15-22,24-28H,2,6-14,23H2,1H3/b5-3-
• InChIKey: ISHFJYNHCYNEEN-HYXAFXHYSA-N
• XLogP: 11.05
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene?

The IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene (CID 88998468) is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene.

What is the SMILES notation for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene?

The canonical SMILES for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene is C=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC/C=C\C)c(F)c5F)cc4)c(F)c3)CC2)CC1.

What is the InChIKey of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene?

The InChIKey is ISHFJYNHCYNEEN-HYXAFXHYSA-N. The full InChI is InChI=1S/C37H41F3O/c1-3-5-6-23-41-35-22-21-33(36(39)37(35)40)30-17-15-29(16-18-30)32-20-19-31(24-34(32)38)28-13-11-27(12-14-28)26-9-7-25(4-2)8-10-26/h3-5,15-22,24-28H,2,6-14,23H2,1H3/b5-3-.

What are the key properties of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene?

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene has a molecular weight of 558.73 g/mol, XLogP of 11.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene is sourced from PubChem (CID 88998468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).