1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene

C28H25F6IO — CID 122643391

About 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene

1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene (PubChem CID 122643391) has the molecular formula C28H25F6IO and a molecular weight of 618.40 g/mol. Its IUPAC name is 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
• PubChem CID: 122643391
• Molecular Formula: C28H25F6IO
• Molecular Weight: 618.40 g/mol
• Exact Mass: 618.09
• IUPAC Name: 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
• SMILES: CCOc1ccc(C2CCC(c3ccc(CCc4ccc(I)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C28H25F6IO/c1-2-36-22-14-12-20(26(32)28(22)34)16-5-3-15(4-6-16)19-11-9-17(23(29)25(19)31)7-8-18-10-13-21(35)27(33)24(18)30/h9-16H,2-8H2,1H3
• InChIKey: BZMKXTTUHXVHIE-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.40
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene?

The IUPAC name of 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene (CID 122643391) is 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene?

The canonical SMILES for 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene is CCOc1ccc(C2CCC(c3ccc(CCc4ccc(I)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene?

The InChIKey is BZMKXTTUHXVHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6IO/c1-2-36-22-14-12-20(26(32)28(22)34)16-5-3-15(4-6-16)19-11-9-17(23(29)25(19)31)7-8-18-10-13-21(35)27(33)24(18)30/h9-16H,2-8H2,1H3.

What are the key properties of 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene?

1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene has a molecular weight of 618.40 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-difluoro-4-iodophenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 122643391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).