2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol

C28H26F6O3 — CID 126725203

IUPAC2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
SMILESCCCCCC1(C)COC(O)(c2ccc(-c3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C28H26F6O3/c1-3-4-5-8-27(2)14-36-28(35,37-15-27)18-6-7-19(20(29)13-18)16-9-21(30)25(22(31)10-16)17-11-23(32)26(34)24(33)12-17/h6-7,9-13,35H,3-5,8,14-15H2,1-2H3
InChIKeyYXWOVNKFXSXLBA-UHFFFAOYSA-N
MW524.50 g/mol
LogP7.59
Rot. Bonds7

About 2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol

2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol (PubChem CID 126725203) has the molecular formula C28H26F6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
PubChem CID126725203
Molecular FormulaC28H26F6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
SMILESCCCCCC1(C)COC(O)(c2ccc(-c3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C28H26F6O3/c1-3-4-5-8-27(2)14-36-28(35,37-15-27)18-6-7-19(20(29)13-18)16-9-21(30)25(22(31)10-16)17-11-23(32)26(34)24(33)12-17/h6-7,9-13,35H,3-5,8,14-15H2,1-2H3
InChIKeyYXWOVNKFXSXLBA-UHFFFAOYSA-N
XLogP7.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 57.59
H-Bond Donors ≤ 51
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-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725233
2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
CID 126725169
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-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725287
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
CID 126725216
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
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725199
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
1-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 88990884
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene
CID 59328905
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 59329007

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?
The IUPAC name of 2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol (CID 126725203) is 2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol is CCCCCC1(C)COC(O)(c2ccc(-c3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?
The InChIKey is YXWOVNKFXSXLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O3/c1-3-4-5-8-27(2)14-36-28(35,37-15-27)18-6-7-19(20(29)13-18)16-9-21(30)25(22(31)10-16)17-11-23(32)26(34)24(33)12-17/h6-7,9-13,35H,3-5,8,14-15H2,1-2H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?
2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol has a molecular weight of 524.50 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol is sourced from PubChem (CID 126725203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).