5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane

C29H27F5O — CID 58535318

About 5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane

5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane (PubChem CID 58535318) has the molecular formula C29H27F5O and a molecular weight of 486.52 g/mol. Its IUPAC name is 5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane.

Molecular Properties

• Compound Name: 5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
• PubChem CID: 58535318
• Molecular Formula: C29H27F5O
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.20
• IUPAC Name: 5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
• SMILES: C/C=C/c1ccc(-c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)c(F)c2F)c(F)c1
• InChI: InChI=1S/C29H27F5O/c1-3-5-17-7-10-21(25(30)15-17)22-13-14-24(29(34)27(22)32)23-12-11-20(26(31)28(23)33)18-8-9-19(6-4-2)35-16-18/h3,5,7,10-15,18-19H,4,6,8-9,16H2,1-2H3/b5-3+
• InChIKey: ATIUXRHXYUZEIG-HWKANZROSA-N
• XLogP: 8.81
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	8.81
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-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane?

The IUPAC name of 5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane (CID 58535318) is 5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane.

What is the SMILES notation for 5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane?

The canonical SMILES for 5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane is C/C=C/c1ccc(-c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)c(F)c2F)c(F)c1.

What is the InChIKey of 5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane?

The InChIKey is ATIUXRHXYUZEIG-HWKANZROSA-N. The full InChI is InChI=1S/C29H27F5O/c1-3-5-17-7-10-21(25(30)15-17)22-13-14-24(29(34)27(22)32)23-12-11-20(26(31)28(23)33)18-8-9-19(6-4-2)35-16-18/h3,5,7,10-15,18-19H,4,6,8-9,16H2,1-2H3/b5-3+.

What are the key properties of 5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane?

5-[4-[2,3-difluoro-4-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane has a molecular weight of 486.52 g/mol, XLogP of 8.81, 6 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-fluoro-4-[(E)-prop-1-enyl]phenyl]phenyl]-2,3-difluorophenyl]-2-propyloxane is sourced from PubChem (CID 58535318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).