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

C40H46F4O — CID 67740116

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

1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene (PubChem CID 67740116) has the molecular formula C40H46F4O and a molecular weight of 618.80 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
• PubChem CID: 67740116
• Molecular Formula: C40H46F4O
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.35
• IUPAC Name: 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
• SMILES: C=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C40H46F4O/c1-3-5-6-7-8-9-26-45-36-25-24-35(39(43)40(36)44)32-20-18-31(19-21-32)34-23-22-33(37(41)38(34)42)30-16-14-29(15-17-30)28-12-10-27(4-2)11-13-28/h4,16,18-25,27-29H,2-3,5-15,17,26H2,1H3
• InChIKey: UABGHJSCKAQVSQ-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	12.49
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-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene?

The IUPAC name of 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene (CID 67740116) is 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene.

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

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

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

The InChIKey is UABGHJSCKAQVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F4O/c1-3-5-6-7-8-9-26-45-36-25-24-35(39(43)40(36)44)32-20-18-31(19-21-32)34-23-22-33(37(41)38(34)42)30-16-14-29(15-17-30)28-12-10-27(4-2)11-13-28/h4,16,18-25,27-29H,2-3,5-15,17,26H2,1H3.

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

1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene has a molecular weight of 618.80 g/mol, XLogP of 12.49, 13 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-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene is sourced from PubChem (CID 67740116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).