2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane

C36H43F3O — CID 67732692

About 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane

2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane (PubChem CID 67732692) has the molecular formula C36H43F3O and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
• PubChem CID: 67732692
• Molecular Formula: C36H43F3O
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.33
• IUPAC Name: 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
• SMILES: C/C=C\CCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)CO4)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C36H43F3O/c1-3-5-7-9-10-12-26-14-23-34(40-25-26)32-22-20-30(24-33(32)37)27-15-17-28(18-16-27)31-21-19-29(35(38)36(31)39)13-11-8-6-4-2/h4,6,15-22,24,26,34H,3,5,7-14,23,25H2,1-2H3/b6-4-
• InChIKey: QLCHHGKIXJOQAU-XQRVVYSFSA-N
• XLogP: 11.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane?

The IUPAC name of 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane (CID 67732692) is 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane.

What is the SMILES notation for 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane?

The canonical SMILES for 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane is C/C=C\CCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCC)CO4)c(F)c3)cc2)c(F)c1F.

What is the InChIKey of 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane?

The InChIKey is QLCHHGKIXJOQAU-XQRVVYSFSA-N. The full InChI is InChI=1S/C36H43F3O/c1-3-5-7-9-10-12-26-14-23-34(40-25-26)32-22-20-30(24-33(32)37)27-15-17-28(18-16-27)31-21-19-29(35(38)36(31)39)13-11-8-6-4-2/h4,6,15-22,24,26,34H,3,5,7-14,23,25H2,1-2H3/b6-4-.

What are the key properties of 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane?

2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane has a molecular weight of 548.73 g/mol, XLogP of 11.16, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane is sourced from PubChem (CID 67732692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).