2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene

C46H56F2O2 — CID 88591310

About 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene

2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene (PubChem CID 88591310) has the molecular formula C46H56F2O2 and a molecular weight of 678.95 g/mol. Its IUPAC name is 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene
• PubChem CID: 88591310
• Molecular Formula: C46H56F2O2
• Molecular Weight: 678.95 g/mol
• Exact Mass: 678.42
• IUPAC Name: 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene
• SMILES: C=CCCCCCOc1ccc(C=Cc2ccc(-c3ccc(-c4ccc(OCCCCCCCCCCCCC)c(F)c4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C46H56F2O2/c1-3-5-7-9-10-11-12-13-14-16-18-34-50-46-32-28-41(36-45(46)48)43-31-27-40(35-44(43)47)39-25-21-37(22-26-39)19-20-38-23-29-42(30-24-38)49-33-17-15-8-6-4-2/h4,19-32,35-36H,2-3,5-18,33-34H2,1H3
• InChIKey: BHSJPDZYNGSHGJ-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.95
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene?

The IUPAC name of 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene (CID 88591310) is 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene.

What is the SMILES notation for 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene?

The canonical SMILES for 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene is C=CCCCCCOc1ccc(C=Cc2ccc(-c3ccc(-c4ccc(OCCCCCCCCCCCCC)c(F)c4)c(F)c3)cc2)cc1.

What is the InChIKey of 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene?

The InChIKey is BHSJPDZYNGSHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56F2O2/c1-3-5-7-9-10-11-12-13-14-16-18-34-50-46-32-28-41(36-45(46)48)43-31-27-40(35-44(43)47)39-25-21-37(22-26-39)19-20-38-23-29-42(30-24-38)49-33-17-15-8-6-4-2/h4,19-32,35-36H,2-3,5-18,33-34H2,1H3.

What are the key properties of 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene?

2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene has a molecular weight of 678.95 g/mol, XLogP of 14.28, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene is sourced from PubChem (CID 88591310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).