2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane

C21H30ClFO4 — CID 22876825

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCC1COC(C2COC(CCc3ccc(Cl)c(F)c3)OC2)OC1
InChIInChI=1S/C21H30ClFO4/c1-2-3-4-5-16-11-26-21(27-12-16)17-13-24-20(25-14-17)9-7-15-6-8-18(22)19(23)10-15/h6,8,10,16-17,20-21H,2-5,7,9,11-14H2,1H3
InChIKeyWJCRPLVDNKPKAP-UHFFFAOYSA-N
MW400.92 g/mol
LogP4.97
Rot. Bonds8

About 2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane

2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane (PubChem CID 22876825) has the molecular formula C21H30ClFO4 and a molecular weight of 400.92 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
PubChem CID22876825
Molecular FormulaC21H30ClFO4
Molecular Weight400.92 g/mol
Exact Mass400.18
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCC1COC(C2COC(CCc3ccc(Cl)c(F)c3)OC2)OC1
InChIInChI=1S/C21H30ClFO4/c1-2-3-4-5-16-11-26-21(27-12-16)17-13-24-20(25-14-17)9-7-15-6-8-18(22)19(23)10-15/h6,8,10,16-17,20-21H,2-5,7,9,11-14H2,1H3
InChIKeyWJCRPLVDNKPKAP-UHFFFAOYSA-N
XLogP4.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.92
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane
CID 20656665
2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane
CID 160755905
5-but-1-enyl-2-[2-[2-(3,4-difluorophenyl)ethyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 54553899
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
4-butyl-1-chloro-2-fluorobenzene
CID 20755408
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959
2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656655
2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane
CID 139859402
2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871664
2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656599
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554
5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine
CID 19821332

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane (CID 22876825) is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane is CCCCCC1COC(C2COC(CCc3ccc(Cl)c(F)c3)OC2)OC1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The InChIKey is WJCRPLVDNKPKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFO4/c1-2-3-4-5-16-11-26-21(27-12-16)17-13-24-20(25-14-17)9-7-15-6-8-18(22)19(23)10-15/h6,8,10,16-17,20-21H,2-5,7,9,11-14H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane has a molecular weight of 400.92 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane is sourced from PubChem (CID 22876825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).