1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene

C41H45F7O4 — CID 122542448

About 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene

1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 122542448) has the molecular formula C41H45F7O4 and a molecular weight of 734.79 g/mol. Its IUPAC name is 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

• Compound Name: 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene
• PubChem CID: 122542448
• Molecular Formula: C41H45F7O4
• Molecular Weight: 734.79 g/mol
• Exact Mass: 734.32
• IUPAC Name: 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene
• SMILES: COc1ccc(CCc2ccc(OCCCCCC(F)(F)CCCCCOc3ccc(CCc4ccc(OC)c(F)c4F)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C41H45F7O4/c1-49-35-21-16-30(37(43)39(35)45)12-9-28-10-18-32(19-11-28)51-25-7-3-5-23-41(47,48)24-6-4-8-26-52-33-20-15-29(34(42)27-33)13-14-31-17-22-36(50-2)40(46)38(31)44/h10-11,15-22,27H,3-9,12-14,23-26H2,1-2H3
• InChIKey: QSHBWZLLEAORQK-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.79
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene?

The IUPAC name of 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene (CID 122542448) is 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene.

What is the SMILES notation for 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene?

The canonical SMILES for 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene is COc1ccc(CCc2ccc(OCCCCCC(F)(F)CCCCCOc3ccc(CCc4ccc(OC)c(F)c4F)c(F)c3)cc2)c(F)c1F.

What is the InChIKey of 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene?

The InChIKey is QSHBWZLLEAORQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F7O4/c1-49-35-21-16-30(37(43)39(35)45)12-9-28-10-18-32(19-11-28)51-25-7-3-5-23-41(47,48)24-6-4-8-26-52-33-20-15-29(34(42)27-33)13-14-31-17-22-36(50-2)40(46)38(31)44/h10-11,15-22,27H,3-9,12-14,23-26H2,1-2H3.

What are the key properties of 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene?

1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 734.79 g/mol, XLogP of 11.18, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 122542448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).