2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane

C28H25F7O2 — CID 146254642

About 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane

2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane (PubChem CID 146254642) has the molecular formula C28H25F7O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
• PubChem CID: 146254642
• Molecular Formula: C28H25F7O2
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.17
• IUPAC Name: 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
• SMILES: CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4c(C)cc(F)c(F)c4F)c(F)c3)cc2)OC1
• InChI: InChI=1S/C28H25F7O2/c1-3-4-16-5-10-23(36-14-16)18-8-6-17(7-9-18)19-12-20(29)24(21(30)13-19)28(34,35)37-27-15(2)11-22(31)25(32)26(27)33/h6-9,11-13,16,23H,3-5,10,14H2,1-2H3
• InChIKey: OVNNPNIJCDWPAU-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	8.75
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 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane?

The IUPAC name of 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane (CID 146254642) is 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane.

What is the SMILES notation for 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane?

The canonical SMILES for 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane is CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4c(C)cc(F)c(F)c4F)c(F)c3)cc2)OC1.

What is the InChIKey of 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane?

The InChIKey is OVNNPNIJCDWPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7O2/c1-3-4-16-5-10-23(36-14-16)18-8-6-17(7-9-18)19-12-20(29)24(21(30)13-19)28(34,35)37-27-15(2)11-22(31)25(32)26(27)33/h6-9,11-13,16,23H,3-5,10,14H2,1-2H3.

What are the key properties of 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane?

2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane has a molecular weight of 526.49 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane is sourced from PubChem (CID 146254642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).