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

C28H22F6O3 — CID 88967774

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

2-[4-[4-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88967774) has the molecular formula C28H22F6O3 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[4-[4-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-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]oxymethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88967774
• Molecular Formula: C28H22F6O3
• Molecular Weight: 520.47 g/mol
• Exact Mass: 520.15
• IUPAC Name: 2-[4-[4-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
• SMILES: COc1ccc(C2=CCC(OCc3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C28H22F6O3/c1-35-21-11-10-17(24(30)28(21)34)14-2-5-16(6-3-14)36-12-15-4-7-18(25(31)23(15)29)19-8-9-20(22-13-37-22)27(33)26(19)32/h2,4,7-11,16,22H,3,5-6,12-13H2,1H3
• InChIKey: ULGZNEOVYQFNCK-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 30.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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]oxymethyl]-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]oxymethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (CID 88967774) is 2-[4-[4-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-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]oxymethyl]-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]oxymethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is COc1ccc(C2=CCC(OCc3ccc(-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]oxymethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

The InChIKey is ULGZNEOVYQFNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6O3/c1-35-21-11-10-17(24(30)28(21)34)14-2-5-16(6-3-14)36-12-15-4-7-18(25(31)23(15)29)19-8-9-20(22-13-37-22)27(33)26(19)32/h2,4,7-11,16,22H,3,5-6,12-13H2,1H3.

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

2-[4-[4-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 520.47 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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]oxymethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88967774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).