2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene

C28H32F2 — CID 89277398

About 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene

2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene (PubChem CID 89277398) has the molecular formula C28H32F2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene.

Molecular Properties

• Compound Name: 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene
• PubChem CID: 89277398
• Molecular Formula: C28H32F2
• Molecular Weight: 406.56 g/mol
• Exact Mass: 406.25
• IUPAC Name: 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene
• SMILES: C=C/C=C\C=C/C[C@@H](F)Cc1ccc(CCc2ccc(CC/C=C/C)cc2)c(F)c1
• InChI: InChI=1S/C28H32F2/c1-3-5-7-8-10-12-27(29)21-25-18-20-26(28(30)22-25)19-17-24-15-13-23(14-16-24)11-9-6-4-2/h3-8,10,13-16,18,20,22,27H,1,9,11-12,17,19,21H2,2H3/b6-4+,7-5-,10-8-/t27-/m1/s1
• InChIKey: CZTPGJJFKLNTJL-IZLJOKPOSA-N
• XLogP: 7.69
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.56
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene?

The IUPAC name of 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene (CID 89277398) is 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene.

What is the SMILES notation for 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene?

The canonical SMILES for 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene is C=C/C=C\C=C/C[C@@H](F)Cc1ccc(CCc2ccc(CC/C=C/C)cc2)c(F)c1.

What is the InChIKey of 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene?

The InChIKey is CZTPGJJFKLNTJL-IZLJOKPOSA-N. The full InChI is InChI=1S/C28H32F2/c1-3-5-7-8-10-12-27(29)21-25-18-20-26(28(30)22-25)19-17-24-15-13-23(14-16-24)11-9-6-4-2/h3-8,10,13-16,18,20,22,27H,1,9,11-12,17,19,21H2,2H3/b6-4+,7-5-,10-8-/t27-/m1/s1.

What are the key properties of 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene?

2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene has a molecular weight of 406.56 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[(2R,4Z,6Z)-2-fluoronona-4,6,8-trienyl]-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]benzene is sourced from PubChem (CID 89277398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).