1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene

C40H46F4 — CID 67740069

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

1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene (PubChem CID 67740069) has the molecular formula C40H46F4 and a molecular weight of 602.80 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
• PubChem CID: 67740069
• Molecular Formula: C40H46F4
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.35
• IUPAC Name: 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
• SMILES: C=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C40H46F4/c1-3-5-6-7-8-9-10-33-23-24-34(38(42)37(33)41)31-19-21-32(22-20-31)36-26-25-35(39(43)40(36)44)30-17-15-29(16-18-30)28-13-11-27(4-2)12-14-28/h4,17,19-29H,2-3,5-16,18H2,1H3
• InChIKey: RRTHMYWCQRDUGG-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene?

The IUPAC name of 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene (CID 67740069) is 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene.

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

The canonical SMILES for 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene is C=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.

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

The InChIKey is RRTHMYWCQRDUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F4/c1-3-5-6-7-8-9-10-33-23-24-34(38(42)37(33)41)31-19-21-32(22-20-31)36-26-25-35(39(43)40(36)44)30-17-15-29(16-18-30)28-13-11-27(4-2)12-14-28/h4,17,19-29H,2-3,5-16,18H2,1H3.

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

1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene has a molecular weight of 602.80 g/mol, XLogP of 12.66, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene is sourced from PubChem (CID 67740069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).