2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene

C34H39F3 — CID 154607361

About 2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene

2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene (PubChem CID 154607361) has the molecular formula C34H39F3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene
• PubChem CID: 154607361
• Molecular Formula: C34H39F3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.30
• IUPAC Name: 2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene
• SMILES: C/C=C/CCC1CCC(c2ccc(CCc3ccc(-c4ccc(CCC)c(F)c4F)c(F)c3)cc2)CC1
• InChI: InChI=1S/C34H39F3/c1-3-5-6-8-24-11-16-27(17-12-24)28-18-13-25(14-19-28)9-10-26-15-21-30(32(35)23-26)31-22-20-29(7-4-2)33(36)34(31)37/h3,5,13-15,18-24,27H,4,6-12,16-17H2,1-2H3/b5-3+
• InChIKey: BZNSDSRBVJYKIB-HWKANZROSA-N
• XLogP: 10.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene?

The IUPAC name of 2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene (CID 154607361) is 2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene.

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

The canonical SMILES for 2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene is C/C=C/CCC1CCC(c2ccc(CCc3ccc(-c4ccc(CCC)c(F)c4F)c(F)c3)cc2)CC1.

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

The InChIKey is BZNSDSRBVJYKIB-HWKANZROSA-N. The full InChI is InChI=1S/C34H39F3/c1-3-5-6-8-24-11-16-27(17-12-24)28-18-13-25(14-19-28)9-10-26-15-21-30(32(35)23-26)31-22-20-29(7-4-2)33(36)34(31)37/h3,5,13-15,18-24,27H,4,6-12,16-17H2,1-2H3/b5-3+.

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

2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene has a molecular weight of 504.68 g/mol, XLogP of 10.14, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene is sourced from PubChem (CID 154607361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).