2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane

C29H26F6O2 — CID 88967552

About 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88967552) has the molecular formula C29H26F6O2 and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88967552
• Molecular Formula: C29H26F6O2
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.18
• IUPAC Name: 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
• SMILES: COc1ccc(CCC2CCC(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C29H26F6O2/c1-36-22-13-8-17(24(30)29(22)35)7-4-15-2-5-16(6-3-15)18-9-10-19(26(32)25(18)31)20-11-12-21(23-14-37-23)28(34)27(20)33/h8-13,15-16,23H,2-7,14H2,1H3
• InChIKey: GCSQQABYRZVCJW-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (CID 88967552) is 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is COc1ccc(CCC2CCC(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

The InChIKey is GCSQQABYRZVCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6O2/c1-36-22-13-8-17(24(30)29(22)35)7-4-15-2-5-16(6-3-15)18-9-10-19(26(32)25(18)31)20-11-12-21(23-14-37-23)28(34)27(20)33/h8-13,15-16,23H,2-7,14H2,1H3.

What are the key properties of 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 520.51 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88967552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).