5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane

C28H26F6O2 — CID 130191374

About 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane

5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane (PubChem CID 130191374) has the molecular formula C28H26F6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane.

Molecular Properties

• Compound Name: 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane
• PubChem CID: 130191374
• Molecular Formula: C28H26F6O2
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.18
• IUPAC Name: 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane
• SMILES: CCCCC1CCC(c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C28H26F6O2/c1-2-3-4-16-5-8-26(35-14-16)18-6-7-20(21(29)11-18)19-12-24(32)28(25(33)13-19)36-15-17-9-22(30)27(34)23(31)10-17/h6-7,9-13,16,26H,2-5,8,14-15H2,1H3
• InChIKey: HJUPOMRUAMPHAT-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane?

The IUPAC name of 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane (CID 130191374) is 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane.

What is the SMILES notation for 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane?

The canonical SMILES for 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane is CCCCC1CCC(c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane?

The InChIKey is HJUPOMRUAMPHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O2/c1-2-3-4-16-5-8-26(35-14-16)18-6-7-20(21(29)11-18)19-12-24(32)28(25(33)13-19)36-15-17-9-22(30)27(34)23(31)10-17/h6-7,9-13,16,26H,2-5,8,14-15H2,1H3.

What are the key properties of 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane?

5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane has a molecular weight of 508.50 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane is sourced from PubChem (CID 130191374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).