1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene

C33H34F4 — CID 67732093

About 1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene

1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene (PubChem CID 67732093) has the molecular formula C33H34F4 and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene
• PubChem CID: 67732093
• Molecular Formula: C33H34F4
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.26
• IUPAC Name: 1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene
• SMILES: C/C=C/CCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCC)CC4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C33H34F4/c1-3-5-7-9-26-18-19-27(31(35)30(26)34)24-14-16-25(17-15-24)29-21-20-28(32(36)33(29)37)23-12-10-22(11-13-23)8-6-4-2/h3,5,12,14-22H,4,6-11,13H2,1-2H3/b5-3+
• InChIKey: SATPQIVEQRPHIA-HWKANZROSA-N
• XLogP: 10.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	10.46
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 1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene?

The IUPAC name of 1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene (CID 67732093) is 1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene.

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

The canonical SMILES for 1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene is C/C=C/CCc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCC)CC4)c(F)c3F)cc2)c(F)c1F.

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

The InChIKey is SATPQIVEQRPHIA-HWKANZROSA-N. The full InChI is InChI=1S/C33H34F4/c1-3-5-7-9-26-18-19-27(31(35)30(26)34)24-14-16-25(17-15-24)29-21-20-28(32(36)33(29)37)23-12-10-22(11-13-23)8-6-4-2/h3,5,12,14-22H,4,6-11,13H2,1-2H3/b5-3+.

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

1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 506.63 g/mol, XLogP of 10.46, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67732093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).