2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane

C28H20F4O3 — CID 88963639

About 2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88963639) has the molecular formula C28H20F4O3 and a molecular weight of 480.46 g/mol. Its IUPAC name is 2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88963639
• Molecular Formula: C28H20F4O3
• Molecular Weight: 480.46 g/mol
• Exact Mass: 480.13
• IUPAC Name: 2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane
• SMILES: COc1ccc(-c2ccc(COc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C28H20F4O3/c1-33-19-7-2-16(3-8-19)21-11-6-18(25(29)26(21)30)14-34-20-9-4-17(5-10-20)22-12-13-23(24-15-35-24)28(32)27(22)31/h2-13,24H,14-15H2,1H3
• InChIKey: SARSFVCNIZDIAJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 30.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.46
LogP ≤ 5	7.24
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-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane (CID 88963639) is 2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane.

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

The canonical SMILES for 2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane is COc1ccc(-c2ccc(COc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)cc1.

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

The InChIKey is SARSFVCNIZDIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4O3/c1-33-19-7-2-16(3-8-19)21-11-6-18(25(29)26(21)30)14-34-20-9-4-17(5-10-20)22-12-13-23(24-15-35-24)28(32)27(22)31/h2-13,24H,14-15H2,1H3.

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

2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 480.46 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88963639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).