2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane

C21H23ClF2O2 — CID 20656655

IUPAC2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2cc(F)c(-c3ccc(Cl)cc3)c(F)c2)OC1
InChIInChI=1S/C21H23ClF2O2/c1-2-3-15-12-25-20(26-13-15)9-4-14-10-18(23)21(19(24)11-14)16-5-7-17(22)8-6-16/h5-8,10-11,15,20H,2-4,9,12-13H2,1H3
InChIKeyOUYMONXZYORAIF-UHFFFAOYSA-N
MW380.86 g/mol
LogP6.01
Rot. Bonds6

About 2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane

2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20656655) has the molecular formula C21H23ClF2O2 and a molecular weight of 380.86 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20656655
Molecular FormulaC21H23ClF2O2
Molecular Weight380.86 g/mol
Exact Mass380.14
IUPAC Name2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2cc(F)c(-c3ccc(Cl)cc3)c(F)c2)OC1
InChIInChI=1S/C21H23ClF2O2/c1-2-3-15-12-25-20(26-13-15)9-4-14-10-18(23)21(19(24)11-14)16-5-7-17(22)8-6-16/h5-8,10-11,15,20H,2-4,9,12-13H2,1H3
InChIKeyOUYMONXZYORAIF-UHFFFAOYSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.86
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656599
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656593
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959
2-[4-(4-chlorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54471568
2-(4-chlorophenyl)-1,3-difluoro-5-[(4-propylcyclohexyl)methyl]benzene
CID 139696595
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane
CID 20656665
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20653778
2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875491
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54040970
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975
2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656604

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane (CID 20656655) is 2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCc2cc(F)c(-c3ccc(Cl)cc3)c(F)c2)OC1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is OUYMONXZYORAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2O2/c1-2-3-15-12-25-20(26-13-15)9-4-14-10-18(23)21(19(24)11-14)16-5-7-17(22)8-6-16/h5-8,10-11,15,20H,2-4,9,12-13H2,1H3.
What are the key properties of 2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 380.86 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).