5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane

C30H30F4O — CID 58535362

About 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane

5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane (PubChem CID 58535362) has the molecular formula C30H30F4O and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane.

Molecular Properties

• Compound Name: 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane
• PubChem CID: 58535362
• Molecular Formula: C30H30F4O
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.22
• IUPAC Name: 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane
• SMILES: C=CC1CCC(c2ccc(-c3ccc(CCc4ccc(CCC)cc4)c(F)c3F)c(F)c2F)CO1
• InChI: InChI=1S/C30H30F4O/c1-3-5-19-6-8-20(9-7-19)10-11-21-13-15-25(29(33)27(21)31)26-17-16-24(28(32)30(26)34)22-12-14-23(4-2)35-18-22/h4,6-9,13,15-17,22-23H,2-3,5,10-12,14,18H2,1H3
• InChIKey: KHNXQBNCGXYLOM-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane?

The IUPAC name of 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane (CID 58535362) is 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane.

What is the SMILES notation for 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane?

The canonical SMILES for 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane is C=CC1CCC(c2ccc(-c3ccc(CCc4ccc(CCC)cc4)c(F)c3F)c(F)c2F)CO1.

What is the InChIKey of 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane?

The InChIKey is KHNXQBNCGXYLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O/c1-3-5-19-6-8-20(9-7-19)10-11-21-13-15-25(29(33)27(21)31)26-17-16-24(28(32)30(26)34)22-12-14-23(4-2)35-18-22/h4,6-9,13,15-17,22-23H,2-3,5,10-12,14,18H2,1H3.

What are the key properties of 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane?

5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane has a molecular weight of 482.56 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane is sourced from PubChem (CID 58535362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).