2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane

C27H23F7O2 — CID 129159532

About 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane

2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane (PubChem CID 129159532) has the molecular formula C27H23F7O2 and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane
• PubChem CID: 129159532
• Molecular Formula: C27H23F7O2
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.16
• IUPAC Name: 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane
• SMILES: CC1CCC(c2ccc(CCc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)OC1
• InChI: InChI=1S/C27H23F7O2/c1-15-2-11-23(35-14-15)17-6-3-16(4-7-17)5-8-18-9-10-20(25(31)24(18)30)27(33,34)36-19-12-21(28)26(32)22(29)13-19/h3-4,6-7,9-10,12-13,15,23H,2,5,8,11,14H2,1H3
• InChIKey: PIWQZLNNPFQATK-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	7.78
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-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane?

The IUPAC name of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane (CID 129159532) is 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane.

What is the SMILES notation for 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane?

The canonical SMILES for 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane is CC1CCC(c2ccc(CCc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3F)cc2)OC1.

What is the InChIKey of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane?

The InChIKey is PIWQZLNNPFQATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7O2/c1-15-2-11-23(35-14-15)17-6-3-16(4-7-17)5-8-18-9-10-20(25(31)24(18)30)27(33,34)36-19-12-21(28)26(32)22(29)13-19/h3-4,6-7,9-10,12-13,15,23H,2,5,8,11,14H2,1H3.

What are the key properties of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane?

2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane has a molecular weight of 512.47 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]phenyl]-5-methyloxane is sourced from PubChem (CID 129159532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).