1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene

C35H38F4 — CID 67732009

About 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene

1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene (PubChem CID 67732009) has the molecular formula C35H38F4 and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene.

Molecular Properties

• Compound Name: 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
• PubChem CID: 67732009
• Molecular Formula: C35H38F4
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.29
• IUPAC Name: 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
• SMILES: C/C=C/CCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C35H38F4/c1-3-5-7-9-11-28-20-21-29(33(37)32(28)36)26-16-18-27(19-17-26)31-23-22-30(34(38)35(31)39)25-14-12-24(13-15-25)10-8-6-4-2/h4,6,14,16-24H,3,5,7-13,15H2,1-2H3/b6-4+
• InChIKey: MIYOKSQMSNUXPS-GQCTYLIASA-N
• XLogP: 11.24
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene?

The IUPAC name of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene (CID 67732009) is 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene.

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

The canonical SMILES for 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene is C/C=C/CCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CC1.

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

The InChIKey is MIYOKSQMSNUXPS-GQCTYLIASA-N. The full InChI is InChI=1S/C35H38F4/c1-3-5-7-9-11-28-20-21-29(33(37)32(28)36)26-16-18-27(19-17-26)31-23-22-30(34(38)35(31)39)25-14-12-24(13-15-25)10-8-6-4-2/h4,6,14,16-24H,3,5,7-13,15H2,1-2H3/b6-4+.

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

1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene has a molecular weight of 534.68 g/mol, XLogP of 11.24, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 67732009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).