6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene

C29H21F7O — CID 139855536

About 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene

6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139855536) has the molecular formula C29H21F7O and a molecular weight of 518.47 g/mol. Its IUPAC name is 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

• Compound Name: 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
• PubChem CID: 139855536
• Molecular Formula: C29H21F7O
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.15
• IUPAC Name: 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
• SMILES: C/C=C/CCc1cc(F)c(-c2ccc(-c3ccc4c(F)c(OCC(F)(F)F)ccc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C29H21F7O/c1-2-3-4-5-17-12-24(31)27(25(32)13-17)20-7-9-21(23(30)15-20)18-6-10-22-19(14-18)8-11-26(28(22)33)37-16-29(34,35)36/h2-3,6-15H,4-5,16H2,1H3/b3-2+
• InChIKey: VUDLSNPZIMKDAY-NSCUHMNNSA-N
• XLogP: 9.18
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?

The IUPAC name of 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139855536) is 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene.

What is the SMILES notation for 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?

The canonical SMILES for 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene is C/C=C/CCc1cc(F)c(-c2ccc(-c3ccc4c(F)c(OCC(F)(F)F)ccc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?

The InChIKey is VUDLSNPZIMKDAY-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H21F7O/c1-2-3-4-5-17-12-24(31)27(25(32)13-17)20-7-9-21(23(30)15-20)18-6-10-22-19(14-18)8-11-26(28(22)33)37-16-29(34,35)36/h2-3,6-15H,4-5,16H2,1H3/b3-2+.

What are the key properties of 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?

6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 518.47 g/mol, XLogP of 9.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139855536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).