1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene

C41H48F4O — CID 67740320

About 1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene

1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene (PubChem CID 67740320) has the molecular formula C41H48F4O and a molecular weight of 632.83 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
• PubChem CID: 67740320
• Molecular Formula: C41H48F4O
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.36
• IUPAC Name: 1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
• SMILES: C=CCCCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C41H48F4O/c1-3-5-7-8-10-28-11-13-29(14-12-28)30-15-17-31(18-16-30)34-23-24-35(39(43)38(34)42)32-19-21-33(22-20-32)36-25-26-37(41(45)40(36)44)46-27-9-6-4-2/h4,17,19-26,28-30H,2-3,5-16,18,27H2,1H3
• InChIKey: TUXFOLUCZRGYTB-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	12.88
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-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene?

The IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene (CID 67740320) is 1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene.

What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene?

The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene is C=CCCCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F.

What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene?

The InChIKey is TUXFOLUCZRGYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F4O/c1-3-5-7-8-10-28-11-13-29(14-12-28)30-15-17-31(18-16-30)34-23-24-35(39(43)38(34)42)32-19-21-33(22-20-32)36-25-26-37(41(45)40(36)44)46-27-9-6-4-2/h4,17,19-26,28-30H,2-3,5-16,18,27H2,1H3.

What are the key properties of 1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene?

1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene has a molecular weight of 632.83 g/mol, XLogP of 12.88, 14 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-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene is sourced from PubChem (CID 67740320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).