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

C22H23F3O5 — CID 126725292

IUPAC4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(COCOc4cc(F)c(F)c(F)c4)cc3)(OC1)OC2
InChIInChI=1S/C22H23F3O5/c1-2-7-21-11-28-22(29-12-21,30-13-21)16-5-3-15(4-6-16)10-26-14-27-17-8-18(23)20(25)19(24)9-17/h3-6,8-9H,2,7,10-14H2,1H3
InChIKeyLSHGKPJEUYVRNS-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.63
Rot. Bonds8

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

4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 126725292) has the molecular formula C22H23F3O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is 4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID126725292
Molecular FormulaC22H23F3O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(COCOc4cc(F)c(F)c(F)c4)cc3)(OC1)OC2
InChIInChI=1S/C22H23F3O5/c1-2-7-21-11-28-22(29-12-21,30-13-21)16-5-3-15(4-6-16)10-26-14-27-17-8-18(23)20(25)19(24)9-17/h3-6,8-9H,2,7,10-14H2,1H3
InChIKeyLSHGKPJEUYVRNS-UHFFFAOYSA-N
XLogP4.63
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate
CID 88990811
4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810874
1-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990766
(3,4,5-trifluorophenyl) 4-[[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]methyl]benzoate
CID 145100540
1-[4-[difluoro(prop-1-en-2-yloxy)methyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990933
4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
CID 118634225
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
1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810782
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990775
1-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990816
2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane
CID 3065689
1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810720

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane (CID 126725292) is 4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(c3ccc(COCOc4cc(F)c(F)c(F)c4)cc3)(OC1)OC2.
What is the InChIKey of 4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is LSHGKPJEUYVRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O5/c1-2-7-21-11-28-22(29-12-21,30-13-21)16-5-3-15(4-6-16)10-26-14-27-17-8-18(23)20(25)19(24)9-17/h3-6,8-9H,2,7,10-14H2,1H3.
What are the key properties of 4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane?
4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 424.42 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 126725292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).