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

C27H23F7O2 — CID 118603335

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

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane (PubChem CID 118603335) has the molecular formula C27H23F7O2 and a molecular weight of 512.47 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane.

Molecular Properties

• Compound Name: 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
• PubChem CID: 118603335
• Molecular Formula: C27H23F7O2
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.16
• IUPAC Name: 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
• SMILES: CCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C27H23F7O2/c1-2-3-18-9-6-16(14-35-18)21-11-10-20(24(30)25(21)31)15-4-7-17(8-5-15)27(33,34)36-19-12-22(28)26(32)23(29)13-19/h4-5,7-8,10-13,16,18H,2-3,6,9,14H2,1H3
• InChIKey: YFXQATIANNRBGT-UHFFFAOYSA-N
• XLogP: 8.24
• 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	8.24
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-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane?

The IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane (CID 118603335) is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane.

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

The canonical SMILES for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane is CCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CO1.

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

The InChIKey is YFXQATIANNRBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7O2/c1-2-3-18-9-6-16(14-35-18)21-11-10-20(24(30)25(21)31)15-4-7-17(8-5-15)27(33,34)36-19-12-22(28)26(32)23(29)13-19/h4-5,7-8,10-13,16,18H,2-3,6,9,14H2,1H3.

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

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane has a molecular weight of 512.47 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane is sourced from PubChem (CID 118603335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).