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

C29H29F5O — CID 58535782

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

5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane (PubChem CID 58535782) has the molecular formula C29H29F5O and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane.

Molecular Properties

• Compound Name: 5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
• PubChem CID: 58535782
• Molecular Formula: C29H29F5O
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.21
• IUPAC Name: 5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
• SMILES: CCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)c(F)c2F)cc1F
• InChI: InChI=1S/C29H29F5O/c1-3-5-17-7-8-18(15-25(17)30)21-11-13-23(28(33)26(21)31)24-14-12-22(27(32)29(24)34)19-9-10-20(6-4-2)35-16-19/h7-8,11-15,19-20H,3-6,9-10,16H2,1-2H3
• InChIKey: IONWTKSVJJASCX-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	8.73
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-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane?

The IUPAC name of 5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane (CID 58535782) is 5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane.

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

The canonical SMILES for 5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane is CCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)c(F)c2F)cc1F.

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

The InChIKey is IONWTKSVJJASCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5O/c1-3-5-17-7-8-18(15-25(17)30)21-11-13-23(28(33)26(21)31)24-14-12-22(27(32)29(24)34)19-9-10-20(6-4-2)35-16-19/h7-8,11-15,19-20H,3-6,9-10,16H2,1-2H3.

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

5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane has a molecular weight of 488.54 g/mol, XLogP of 8.73, 7 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-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane is sourced from PubChem (CID 58535782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).