5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane

C37H49F3O — CID 70866880

About 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane

5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane (PubChem CID 70866880) has the molecular formula C37H49F3O and a molecular weight of 566.79 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane
• PubChem CID: 70866880
• Molecular Formula: C37H49F3O
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.37
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane
• SMILES: CCCCCCCc1ccc(-c2ccc(C3=CC=C(C4CCC(CCCCCCC)OC4)C(F)C3)cc2)c(F)c1F
• InChI: InChI=1S/C37H49F3O/c1-3-5-7-9-11-13-29-20-24-34(37(40)36(29)39)28-17-15-27(16-18-28)30-21-23-33(35(38)25-30)31-19-22-32(41-26-31)14-12-10-8-6-4-2/h15-18,20-21,23-24,31-32,35H,3-14,19,22,25-26H2,1-2H3
• InChIKey: NXUPGMNQGQXJQV-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane (CID 70866880) is 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane.

What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane?

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane is CCCCCCCc1ccc(-c2ccc(C3=CC=C(C4CCC(CCCCCCC)OC4)C(F)C3)cc2)c(F)c1F.

What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane?

The InChIKey is NXUPGMNQGQXJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F3O/c1-3-5-7-9-11-13-29-20-24-34(37(40)36(29)39)28-17-15-27(16-18-28)30-21-23-33(35(38)25-30)31-19-22-32(41-26-31)14-12-10-8-6-4-2/h15-18,20-21,23-24,31-32,35H,3-14,19,22,25-26H2,1-2H3.

What are the key properties of 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane?

5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane has a molecular weight of 566.79 g/mol, XLogP of 11.35, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane is sourced from PubChem (CID 70866880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).