2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate

C27H24F6O5 — CID 145140764

IUPAC2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate
SMILESCCOCC1COC(c2cc(F)c(C)c(F)c2)OC1.O=COc1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H18F2O3.C13H6F4O2/c1-3-17-6-10-7-18-14(19-8-10)11-4-12(15)9(2)13(16)5-11;14-10-5-8(19-6-18)1-2-9(10)7-3-11(15)13(17)12(16)4-7/h4-5,10,14H,3,6-8H2,1-2H3;1-6H
InChIKeyYKJAVTCAZYANJO-UHFFFAOYSA-N
MW542.47 g/mol
LogP6.42
Rot. Bonds7

About 2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate

2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate (PubChem CID 145140764) has the molecular formula C27H24F6O5 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate.

Molecular Properties

Compound Name2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate
PubChem CID145140764
Molecular FormulaC27H24F6O5
Molecular Weight542.47 g/mol
Exact Mass542.15
IUPAC Name2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate
SMILESCCOCC1COC(c2cc(F)c(C)c(F)c2)OC1.O=COc1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H18F2O3.C13H6F4O2/c1-3-17-6-10-7-18-14(19-8-10)11-4-12(15)9(2)13(16)5-11;14-10-5-8(19-6-18)1-2-9(10)7-3-11(15)13(17)12(16)4-7/h4-5,10,14H,3,6-8H2,1-2H3;1-6H
InChIKeyYKJAVTCAZYANJO-UHFFFAOYSA-N
XLogP6.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane
CID 122500762
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
CID 122577039
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-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
CID 58077370
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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328490
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde
CID 159227680
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
CID 130218085
2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite
CID 91220627

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate?
The IUPAC name of 2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate (CID 145140764) is 2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate.
What is the SMILES notation for 2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate?
The canonical SMILES for 2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate is CCOCC1COC(c2cc(F)c(C)c(F)c2)OC1.O=COc1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of 2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate?
The InChIKey is YKJAVTCAZYANJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3.C13H6F4O2/c1-3-17-6-10-7-18-14(19-8-10)11-4-12(15)9(2)13(16)5-11;14-10-5-8(19-6-18)1-2-9(10)7-3-11(15)13(17)12(16)4-7/h4-5,10,14H,3,6-8H2,1-2H3;1-6H.
What are the key properties of 2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate?
2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate has a molecular weight of 542.47 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate is sourced from PubChem (CID 145140764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).