1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene

C43H52F4O — CID 67740337

About 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene

1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene (PubChem CID 67740337) has the molecular formula C43H52F4O and a molecular weight of 660.88 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
• PubChem CID: 67740337
• Molecular Formula: C43H52F4O
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.40
• IUPAC Name: 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
• SMILES: C/C=C\CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C43H52F4O/c1-3-5-7-8-9-10-12-30-13-15-31(16-14-30)32-17-19-33(20-18-32)36-25-26-37(41(45)40(36)44)34-21-23-35(24-22-34)38-27-28-39(43(47)42(38)46)48-29-11-6-4-2/h4,6,19,21-28,30-32H,3,5,7-18,20,29H2,1-2H3/b6-4-
• InChIKey: OPKCAEYALVRFJO-XQRVVYSFSA-N
• XLogP: 13.66
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	13.66
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-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene?

The IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene (CID 67740337) is 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene.

What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene?

The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene is C/C=C\CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F.

What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene?

The InChIKey is OPKCAEYALVRFJO-XQRVVYSFSA-N. The full InChI is InChI=1S/C43H52F4O/c1-3-5-7-8-9-10-12-30-13-15-31(16-14-30)32-17-19-33(20-18-32)36-25-26-37(41(45)40(36)44)34-21-23-35(24-22-34)38-27-28-39(43(47)42(38)46)48-29-11-6-4-2/h4,6,19,21-28,30-32H,3,5,7-18,20,29H2,1-2H3/b6-4-.

What are the key properties of 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene?

1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene has a molecular weight of 660.88 g/mol, XLogP of 13.66, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene is sourced from PubChem (CID 67740337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).