1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene

C40H47F3O — CID 67739632

About 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene (PubChem CID 67739632) has the molecular formula C40H47F3O and a molecular weight of 600.81 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
• PubChem CID: 67739632
• Molecular Formula: C40H47F3O
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.36
• IUPAC Name: 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
• SMILES: C=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C40H47F3O/c1-3-5-6-7-8-9-26-44-38-25-24-36(39(42)40(38)43)33-20-16-31(17-21-33)34-22-23-35(37(41)27-34)32-18-14-30(15-19-32)29-12-10-28(4-2)11-13-29/h4,16-18,20-25,27-30H,2-3,5-15,19,26H2,1H3
• InChIKey: ANIZWFPBTFPJMT-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	12.35
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)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene?

The IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene (CID 67739632) is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene.

What is the SMILES notation for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene?

The canonical SMILES for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene is C=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.

What is the InChIKey of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene?

The InChIKey is ANIZWFPBTFPJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3O/c1-3-5-6-7-8-9-26-44-38-25-24-36(39(42)40(38)43)33-20-16-31(17-21-33)34-22-23-35(37(41)27-34)32-18-14-30(15-19-32)29-12-10-28(4-2)11-13-29/h4,16-18,20-25,27-30H,2-3,5-15,19,26H2,1H3.

What are the key properties of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene?

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene has a molecular weight of 600.81 g/mol, XLogP of 12.35, 13 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)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene is sourced from PubChem (CID 67739632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).