2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene

C41H49F3O — CID 67739701

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene (PubChem CID 67739701) has the molecular formula C41H49F3O and a molecular weight of 614.84 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
• PubChem CID: 67739701
• Molecular Formula: C41H49F3O
• Molecular Weight: 614.84 g/mol
• Exact Mass: 614.37
• IUPAC Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
• SMILES: C/C=C/CCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C41H49F3O/c1-3-5-7-9-27-45-39-26-25-37(40(43)41(39)44)34-21-17-32(18-22-34)35-23-24-36(38(42)28-35)33-19-15-31(16-20-33)30-13-11-29(12-14-30)10-8-6-4-2/h4,6,17-19,21-26,28-31H,3,5,7-16,20,27H2,1-2H3/b6-4+
• InChIKey: SIVZBCAMLHXITA-GQCTYLIASA-N
• XLogP: 12.74
• 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	614.84
LogP ≤ 5	12.74
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 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene (CID 67739701) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene?

The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene is C/C=C/CCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.

What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene?

The InChIKey is SIVZBCAMLHXITA-GQCTYLIASA-N. The full InChI is InChI=1S/C41H49F3O/c1-3-5-7-9-27-45-39-26-25-37(40(43)41(39)44)34-21-17-32(18-22-34)35-23-24-36(38(42)28-35)33-19-15-31(16-20-33)30-13-11-29(12-14-30)10-8-6-4-2/h4,6,17-19,21-26,28-31H,3,5,7-16,20,27H2,1-2H3/b6-4+.

What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene?

2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene has a molecular weight of 614.84 g/mol, XLogP of 12.74, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene is sourced from PubChem (CID 67739701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).