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

C31H33F5O — CID 58535679

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

5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane (PubChem CID 58535679) has the molecular formula C31H33F5O and a molecular weight of 516.59 g/mol. Its IUPAC name is 5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane.

Molecular Properties

• Compound Name: 5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
• PubChem CID: 58535679
• Molecular Formula: C31H33F5O
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: 5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
• SMILES: CCCc1ccc(CCc2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)c(F)c2F)cc1F
• InChI: InChI=1S/C31H33F5O/c1-3-5-20-9-7-19(17-27(20)32)8-10-21-12-14-25(30(35)28(21)33)26-16-15-24(29(34)31(26)36)22-11-13-23(6-4-2)37-18-22/h7,9,12,14-17,22-23H,3-6,8,10-11,13,18H2,1-2H3
• InChIKey: PNDVORUHCJHEDV-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane (CID 58535679) is 5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane.

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

The canonical SMILES for 5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane is CCCc1ccc(CCc2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)c(F)c2F)cc1F.

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

The InChIKey is PNDVORUHCJHEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5O/c1-3-5-20-9-7-19(17-27(20)32)8-10-21-12-14-25(30(35)28(21)33)26-16-15-24(29(34)31(26)36)22-11-13-23(6-4-2)37-18-22/h7,9,12,14-17,22-23H,3-6,8,10-11,13,18H2,1-2H3.

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

5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane has a molecular weight of 516.59 g/mol, XLogP of 8.85, 9 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-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane is sourced from PubChem (CID 58535679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).