5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane

C26H24F4O3 — CID 122500762

IUPAC5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane
SMILESCCOCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C26H24F4O3/c1-2-31-10-9-16-14-32-26(33-15-16)18-5-3-17(4-6-18)19-7-8-21(22(27)11-19)20-12-23(28)25(30)24(29)13-20/h3-8,11-13,16,26H,2,9-10,14-15H2,1H3
InChIKeyNARVGHHOJFAMRX-UHFFFAOYSA-N
MW460.47 g/mol
LogP6.67
Rot. Bonds7

About 5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane

5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane (PubChem CID 122500762) has the molecular formula C26H24F4O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane
PubChem CID122500762
Molecular FormulaC26H24F4O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane
SMILESCCOCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C26H24F4O3/c1-2-31-10-9-16-14-32-26(33-15-16)18-5-3-17(4-6-18)19-7-8-21(22(27)11-19)20-12-23(28)25(30)24(29)13-20/h3-8,11-13,16,26H,2,9-10,14-15H2,1H3
InChIKeyNARVGHHOJFAMRX-UHFFFAOYSA-N
XLogP6.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59329518
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane
CID 59328997
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 59329941
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59328763
[3-chloro-4-(3,4,5-trifluorophenyl)phenyl] 4-[4-[5-(2-butoxyethyl)-1,3-dioxan-2-yl]-2-fluorophenyl]-2,6-difluorobenzoate
CID 122500779
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 130191393
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
tetrakis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-ethyl-1,3-dioxane);bis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-ethyloxane);tetrakis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane)
CID 162096548
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane
CID 58077498
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde
CID 159227680

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane?
The IUPAC name of 5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane (CID 122500762) is 5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane.
What is the SMILES notation for 5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane?
The canonical SMILES for 5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane is CCOCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane?
The InChIKey is NARVGHHOJFAMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4O3/c1-2-31-10-9-16-14-32-26(33-15-16)18-5-3-17(4-6-18)19-7-8-21(22(27)11-19)20-12-23(28)25(30)24(29)13-20/h3-8,11-13,16,26H,2,9-10,14-15H2,1H3.
What are the key properties of 5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane?
5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane has a molecular weight of 460.47 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane is sourced from PubChem (CID 122500762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).