2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane

C27H26F4O2 — CID 118459119

IUPAC2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(-c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C27H26F4O2/c1-2-3-4-5-17-15-32-27(33-16-17)19-8-6-18(7-9-19)21-13-24(30)26(25(31)14-21)20-10-11-22(28)23(29)12-20/h6-14,17,27H,2-5,15-16H2,1H3
InChIKeyKWOJNGQEBWSBPW-UHFFFAOYSA-N
MW458.50 g/mol
LogP7.82
Rot. Bonds7

About 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane

2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane (PubChem CID 118459119) has the molecular formula C27H26F4O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
PubChem CID118459119
Molecular FormulaC27H26F4O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(-c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C27H26F4O2/c1-2-3-4-5-17-15-32-27(33-16-17)19-8-6-18(7-9-19)21-13-24(30)26(25(31)14-21)20-10-11-22(28)23(29)12-20/h6-14,17,27H,2-5,15-16H2,1H3
InChIKeyKWOJNGQEBWSBPW-UHFFFAOYSA-N
XLogP7.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54040970
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2-[4-(4-chlorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54471568
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59328763
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712
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-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 59330138
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 19738699

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane (CID 118459119) is 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(-c3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane?
The InChIKey is KWOJNGQEBWSBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4O2/c1-2-3-4-5-17-15-32-27(33-16-17)19-8-6-18(7-9-19)21-13-24(30)26(25(31)14-21)20-10-11-22(28)23(29)12-20/h6-14,17,27H,2-5,15-16H2,1H3.
What are the key properties of 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane?
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane has a molecular weight of 458.50 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 118459119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).