5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane

C29H29F5O2 — CID 58535435

About 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane

5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane (PubChem CID 58535435) has the molecular formula C29H29F5O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane.

Molecular Properties

• Compound Name: 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane
• PubChem CID: 58535435
• Molecular Formula: C29H29F5O2
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane
• SMILES: CCOc1ccc(-c2ccc(-c3ccc(CCC4CCC(CC)OC4)c(F)c3F)c(F)c2F)c(F)c1
• InChI: InChI=1S/C29H29F5O2/c1-3-19-9-6-17(16-36-19)5-7-18-8-11-23(27(32)26(18)31)24-14-13-22(28(33)29(24)34)21-12-10-20(35-4-2)15-25(21)30/h8,10-15,17,19H,3-7,9,16H2,1-2H3
• InChIKey: YMYCLRCGFBWARS-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane?

The IUPAC name of 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane (CID 58535435) is 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane.

What is the SMILES notation for 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane?

The canonical SMILES for 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane is CCOc1ccc(-c2ccc(-c3ccc(CCC4CCC(CC)OC4)c(F)c3F)c(F)c2F)c(F)c1.

What is the InChIKey of 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane?

The InChIKey is YMYCLRCGFBWARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5O2/c1-3-19-9-6-17(16-36-19)5-7-18-8-11-23(27(32)26(18)31)24-14-13-22(28(33)29(24)34)21-12-10-20(35-4-2)15-25(21)30/h8,10-15,17,19H,3-7,9,16H2,1-2H3.

What are the key properties of 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane?

5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane has a molecular weight of 504.54 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]-2-ethyloxane is sourced from PubChem (CID 58535435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).