2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane

C36H43F3O2 — CID 77344041

About 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane

2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane (PubChem CID 77344041) has the molecular formula C36H43F3O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
• PubChem CID: 77344041
• Molecular Formula: C36H43F3O2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.32
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
• SMILES: CC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)c(F)c4F)cc3)c(F)c2)OC1
• InChI: InChI=1S/C36H43F3O2/c1-3-5-7-8-9-11-23-40-34-22-20-31(35(38)36(34)39)28-16-14-27(15-17-28)30-19-18-29(24-32(30)37)33-21-13-26(25-41-33)12-10-6-4-2/h4,6,14-20,22,24,26,33H,3,5,7-13,21,23,25H2,1-2H3
• InChIKey: NVAHLPOJSISRBC-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	11.00
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane?

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane (CID 77344041) is 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane.

What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane?

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane is CC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)c(F)c4F)cc3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane?

The InChIKey is NVAHLPOJSISRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O2/c1-3-5-7-8-9-11-23-40-34-22-20-31(35(38)36(34)39)28-16-14-27(15-17-28)30-19-18-29(24-32(30)37)33-21-13-26(25-41-33)12-10-6-4-2/h4,6,14-20,22,24,26,33H,3,5,7-13,21,23,25H2,1-2H3.

What are the key properties of 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane?

2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane has a molecular weight of 564.73 g/mol, XLogP of 11.00, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane is sourced from PubChem (CID 77344041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).