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

C28H25F5O2 — CID 58535830

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

5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane (PubChem CID 58535830) has the molecular formula C28H25F5O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane.

Molecular Properties

• Compound Name: 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane
• PubChem CID: 58535830
• Molecular Formula: C28H25F5O2
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.18
• IUPAC Name: 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane
• SMILES: C/C=C/c1ccc(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)c(F)c1
• InChI: InChI=1S/C28H25F5O2/c1-3-5-16-6-8-21(22(29)14-16)23-12-7-17(15-35-23)18-9-10-19(26(31)25(18)30)20-11-13-24(34-4-2)28(33)27(20)32/h3,5-6,8-11,13-14,17,23H,4,7,12,15H2,1-2H3/b5-3+
• InChIKey: HTIZFVMXZUJTTG-HWKANZROSA-N
• XLogP: 8.12
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane?

The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane (CID 58535830) is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane.

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

The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane is C/C=C/c1ccc(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)c(F)c1.

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

The InChIKey is HTIZFVMXZUJTTG-HWKANZROSA-N. The full InChI is InChI=1S/C28H25F5O2/c1-3-5-16-6-8-21(22(29)14-16)23-12-7-17(15-35-23)18-9-10-19(26(31)25(18)30)20-11-13-24(34-4-2)28(33)27(20)32/h3,5-6,8-11,13-14,17,23H,4,7,12,15H2,1-2H3/b5-3+.

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

5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane has a molecular weight of 488.50 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane is sourced from PubChem (CID 58535830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).