1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene

C39H46F4O — CID 77345581

About 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene

1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene (PubChem CID 77345581) has the molecular formula C39H46F4O and a molecular weight of 606.79 g/mol. Its IUPAC name is 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
• PubChem CID: 77345581
• Molecular Formula: C39H46F4O
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.35
• IUPAC Name: 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
• SMILES: CCC=COc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C39H46F4O/c1-3-5-7-8-26-9-11-27(12-10-26)28-13-15-29(16-14-28)32-21-22-33(37(41)36(32)40)30-17-19-31(20-18-30)34-23-24-35(39(43)38(34)42)44-25-6-4-2/h6,17-29H,3-5,7-16H2,1-2H3
• InChIKey: RBGZFAYNZNILSV-UHFFFAOYSA-N
• XLogP: 12.54
• 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	606.79
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene?

The IUPAC name of 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene (CID 77345581) is 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene?

The canonical SMILES for 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene is CCC=COc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F.

What is the InChIKey of 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene?

The InChIKey is RBGZFAYNZNILSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F4O/c1-3-5-7-8-26-9-11-27(12-10-26)28-13-15-29(16-14-28)32-21-22-33(37(41)36(32)40)30-17-19-31(20-18-30)34-23-24-35(39(43)38(34)42)44-25-6-4-2/h6,17-29H,3-5,7-16H2,1-2H3.

What are the key properties of 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene?

1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 606.79 g/mol, XLogP of 12.54, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 77345581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).