2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane

C28H22F8O2 — CID 59247398

IUPAC2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C28H22F8O2/c1-2-3-15-13-37-27(38-14-15)16-4-5-19(21(29)8-16)17-9-24(32)26(25(33)10-17)18-11-22(30)20(23(31)12-18)6-7-28(34,35)36/h4-12,15,27H,2-3,13-14H2,1H3/b7-6+
InChIKeyFTPJWRTZBDJKCX-VOTSOKGWSA-N
MW542.47 g/mol
LogP8.75
Rot. Bonds6

About 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane

2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane (PubChem CID 59247398) has the molecular formula C28H22F8O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
PubChem CID59247398
Molecular FormulaC28H22F8O2
Molecular Weight542.47 g/mol
Exact Mass542.15
IUPAC Name2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C28H22F8O2/c1-2-3-15-13-37-27(38-14-15)16-4-5-19(21(29)8-16)17-9-24(32)26(25(33)10-17)18-11-22(30)20(23(31)12-18)6-7-28(34,35)36/h4-12,15,27H,2-3,13-14H2,1H3/b7-6+
InChIKeyFTPJWRTZBDJKCX-VOTSOKGWSA-N
XLogP8.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane with MolForge

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Related Compounds

2,4,6-Triphenyl-1,3-dioxane
CID 568919
3,9-Bis(4-methylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 748575
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
1,3-Dioxane, 4,4,6-trimethyl-2-(4-(1-methylethyl)phenyl)-
CID 97844
2-(4-Propan-2-ylphenyl)-1,3-dioxane
CID 242146
2-(3,4,5-Trifluorophenyl)-5-pentyl-1,3-dioxane
CID 15176851
3DxtFB
CID 118634225
2DxtFB
CID 118634230
3DxteFB
CID 118640020
4-Ethyl-1-(2'-fluoro-4''-propyl-[1,1':4',1''-terphenyl]-4-yl)-2,6-dioxabicyclo[2.2.2]octane
CID 118640087
Orthobenzoic acid, p-(trifluoromethyl)-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175733
5beta-Butyl-2alpha-[4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-2,3',5'-trifluorobiphenyl-4-yl]-1,3-dioxane
CID 58362062

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane (CID 59247398) is 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane?
The InChIKey is FTPJWRTZBDJKCX-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H22F8O2/c1-2-3-15-13-37-27(38-14-15)16-4-5-19(21(29)8-16)17-9-24(32)26(25(33)10-17)18-11-22(30)20(23(31)12-18)6-7-28(34,35)36/h4-12,15,27H,2-3,13-14H2,1H3/b7-6+.
What are the key properties of 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane?
2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane has a molecular weight of 542.47 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 59247398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).