1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C27H21F7O4 — CID 118601487

About 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 118601487) has the molecular formula C27H21F7O4 and a molecular weight of 542.45 g/mol. Its IUPAC name is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
• PubChem CID: 118601487
• Molecular Formula: C27H21F7O4
• Molecular Weight: 542.45 g/mol
• Exact Mass: 542.13
• IUPAC Name: 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
• SMILES: CCCC12COC(c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3F)(OC1)OC2
• InChI: InChI=1S/C27H21F7O4/c1-2-9-25-12-35-27(36-13-25,37-14-25)19-8-7-18(22(30)23(19)31)15-3-5-16(6-4-15)26(33,34)38-17-10-20(28)24(32)21(29)11-17/h3-8,10-11H,2,9,12-14H2,1H3
• InChIKey: GVPAEVWJAPHYQD-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.45
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?

The IUPAC name of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 118601487) is 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

What is the SMILES notation for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?

The canonical SMILES for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3F)(OC1)OC2.

What is the InChIKey of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?

The InChIKey is GVPAEVWJAPHYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7O4/c1-2-9-25-12-35-27(36-13-25,37-14-25)19-8-7-18(22(30)23(19)31)15-3-5-16(6-4-15)26(33,34)38-17-10-20(28)24(32)21(29)11-17/h3-8,10-11H,2,9,12-14H2,1H3.

What are the key properties of 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 542.45 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118601487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).