4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile

C30H24F3N — CID 139874761

About 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile

4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139874761) has the molecular formula C30H24F3N and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139874761
• Molecular Formula: C30H24F3N
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.19
• IUPAC Name: 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
• SMILES: C/C=C/CCc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
• InChI: InChI=1S/C30H24F3N/c1-2-3-4-5-22-16-27(31)29(28(32)17-22)25-14-15-26-24(18-25)13-12-23(30(26)33)11-10-20-6-8-21(19-34)9-7-20/h2-3,6-9,12-18H,4-5,10-11H2,1H3/b3-2+
• InChIKey: MSGOXWYZYTXLSI-NSCUHMNNSA-N
• XLogP: 8.09
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	8.09
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 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile (CID 139874761) is 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile.

What is the SMILES notation for 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?

The canonical SMILES for 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile is C/C=C/CCc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1.

What is the InChIKey of 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?

The InChIKey is MSGOXWYZYTXLSI-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H24F3N/c1-2-3-4-5-22-16-27(31)29(28(32)17-22)25-14-15-26-24(18-25)13-12-23(30(26)33)11-10-20-6-8-21(19-34)9-7-20/h2-3,6-9,12-18H,4-5,10-11H2,1H3/b3-2+.

What are the key properties of 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?

4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 455.52 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139874761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).