2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane

C27H20F6O2 — CID 88967719

About 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88967719) has the molecular formula C27H20F6O2 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88967719
• Molecular Formula: C27H20F6O2
• Molecular Weight: 490.44 g/mol
• Exact Mass: 490.14
• IUPAC Name: 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
• SMILES: COc1ccc(C2=CCC(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C27H20F6O2/c1-34-20-11-10-16(23(29)27(20)33)14-4-2-13(3-5-14)15-6-7-17(24(30)22(15)28)18-8-9-19(21-12-35-21)26(32)25(18)31/h4,6-11,13,21H,2-3,5,12H2,1H3
• InChIKey: SKGWAHQNVUFXPU-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	7.62
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-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (CID 88967719) is 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is COc1ccc(C2=CCC(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

The InChIKey is SKGWAHQNVUFXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6O2/c1-34-20-11-10-16(23(29)27(20)33)14-4-2-13(3-5-14)15-6-7-17(24(30)22(15)28)18-8-9-19(21-12-35-21)26(32)25(18)31/h4,6-11,13,21H,2-3,5,12H2,1H3.

What are the key properties of 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 490.44 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88967719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).