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

C35H39F3O — CID 67731697

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

2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene (PubChem CID 67731697) has the molecular formula C35H39F3O and a molecular weight of 532.69 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
• PubChem CID: 67731697
• Molecular Formula: C35H39F3O
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
• SMILES: C/C=C/CCC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)cc2F)CC1
• InChI: InChI=1S/C35H39F3O/c1-3-5-7-9-23-39-33-22-21-31(34(37)35(33)38)28-17-15-26(16-18-28)29-19-20-30(32(36)24-29)27-13-11-25(12-14-27)10-8-6-4-2/h4,6,13,15-22,24-25H,3,5,7-12,14,23H2,1-2H3/b6-4+
• InChIKey: KQLWRSVKAWGHHC-GQCTYLIASA-N
• XLogP: 10.94
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	10.94
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-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene (CID 67731697) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene.

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

The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene is C/C=C/CCC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)cc2F)CC1.

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

The InChIKey is KQLWRSVKAWGHHC-GQCTYLIASA-N. The full InChI is InChI=1S/C35H39F3O/c1-3-5-7-9-23-39-33-22-21-31(34(37)35(33)38)28-17-15-26(16-18-28)29-19-20-30(32(36)24-29)27-13-11-25(12-14-27)10-8-6-4-2/h4,6,13,15-22,24-25H,3,5,7-12,14,23H2,1-2H3/b6-4+.

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

2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene has a molecular weight of 532.69 g/mol, XLogP of 10.94, 12 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-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene is sourced from PubChem (CID 67731697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).